1-Isothiocyanato-4-(methylsulfanyl)butane

Basic Information

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CAS Number

4430-36-8

Molecular Formula

C6H11NS2

Molecular Weight

161.3 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Hydrocarbons

Basic Physical Properties

Boiling Point

90-92°C/0.6 Torr

SMILES

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CSCCCCN=C=S

InChI

InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

InChIKey

IHQDGXUYTSZGOG-UHFFFAOYSA-N

LogP

2.2324

Topological Polar Surface Area

12.36 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

97.2

Synonyms & References

English

AT33616
HY-121323
4-(Methylthio)butyl isothiocyanate
CHEMBL2151143
E1455
AR1G3839
CS-0081434
CCRIS 9056
NS00122221
Q27275769
4-methylthiobutyl isothiocyanate
Erucin
1-isothiocyanato-4-methylthiobutane
SCHEMBL435774
(4-isothiocyanatobutyl)(methyl)sulfane
AR 1G3839
1-isothiocyanato-4-(methylsulfanyl)butane
CHEBI:180130
AR-1G3839
UNII-CTE370DL3U
FEMA NO. 4414
CTE370DL3U
4-(METHYLTHIOL)-1-(ISOTHIOCYANATO)BUTANE
CCRIS-9056
1-isothiocyanato-4-methylsulanylbutane
FT-0672238
BDBM50104737
1-isothiocyanato-4-methylsulfanylbutane
DTXSID80196117
erucin;1-isothiocyanato-4-(methylthio)butane
CCRIS9056

MDL Number

MFCD1656048

Customs Code

2930909090

FAQ

What are the physical and chemical properties of 1-Isothiocyanato-4-(methylsulfanyl)butane (CAS: 4430-36-8)?

1-Isothiocyanato-4-(methylsulfanyl)butane (CAS: 4430-36-8) is a colorless liquid with a pungent odor. Its molecular weight is approximately 194.24 g/mol. The compound is slightly soluble in water but miscible with common organic solvents. It is reactive towards nucleophiles and can undergo hydrolysis or alkylation under certain conditions.

How is 1-Isothiocyanato-4-(methylsulfanyl)butane (CAS: 4430-36-8) typically synthesized?

1-Isothiocyanato-4-(methylsulfanyl)butane (CAS: 4430-36-8) can be synthesized via the reaction of 4-(methylthio)but-3-en-2-one with carbon dioxide in the presence of a suitable catalyst such as copper or zinc salts. The reaction is typically carried out under mild conditions to achieve high yield and selectivity.

What industries use 1-Isothiocyanato-4-(methylsulfanyl)butane (CAS: 4430-36-8)?

1-Isothiocyanato-4-(methylsulfanyl)butane (CAS: 4430-36-8) finds applications in various industries, including pharmaceuticals for its potential in drug synthesis, as a precursor for polymers in the materials industry, and as a reagent in analytical chemistry for use in sensors and semiconductors.

What precautions should be taken when handling 1-Isothiocyanato-4-(methylsulfanyl)butane (CAS: 4430-36-8)?

When handling 1-Isothiocyanato-4-(methylsulfanyl)butane (CAS: 4430-36-8), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be used in a fume hood to avoid inhalation. In case of spill, neutralize it with an appropriate reagent and follow the safety data sheet (SDS) for proper disposal.