S-Allyl 2-propene-1-sulfinothioate | CAS No. 539-86-6

S-Allyl 2-propene-1-sulfinothioate

Basic Information

CAS Number

539-86-6

Molecular Formula

C6H10OS2

Molecular Weight

162.28 g/mol

AD

Basic Physical Properties

Physical State

Oil

Melting Point

25°C

Boiling Point

248.6℃ at 760 mmHg

Flash Point

104.2 °C

Solubility

24 mg/mL at 10 °C

Refractive Index

1.561

C=CCSS(=O)CC=C

InChI

InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

InChIKey

JDLKFOPOAOFWQN-UHFFFAOYSA-N

LogP

1.7553

Topological Polar Surface Area

17.07 Ų

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

120

Safety Information

View Safety Information

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Toxicity

LD50 in mice (mg/kg): 60 i.v.; 120 s.c. (Cavallito, Bailey)

Synonyms & References

English

  • CHEBI:28411
  • GTPL2419
  • EINECS 208-727-7
  • JDLKFOPOAOFWQN-UHFFFAOYSA-N
  • ALLICIN (CONSTITUENT OF GARLIC) [DSC]
  • DTXSID6043707
  • SCHEMBL2920
  • allylthiosulfinate
  • 2-Propene-1-sulfinothioic acid, S-2-propenyl ester
  • S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate
  • CCG-266298
  • FD10435
  • S-2-Propenyl 2-propene-1-sulfinothioate, 9CI
  • 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
  • Allicin kit
  • FT-0621982
  • 2-Propene-1-sulfinic acid, thio-, S-allyl ester
  • S-Allyl acrylo-1-sulphinothioate
  • Allicin (not validated)
  • DB11780
  • HY-N0315
  • C6H10OS2
  • CCRIS 9053
  • ALLICIN [WHO-DD]
  • CS-0008813
  • Diallyl thiosulfinate and Allylthiosulphinic acid allyl ester
  • 539-86-6
  • BRN 1752823
  • S-allyl prop-2-ene-1-sulfinothioate
  • Diallyl thiosulfinate
  • UNII-3C39BY17Y6

MDL Number

MFCD00468100

Customs Code

2309901000

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