3-methylsulfanylsulfinylprop-1-ene

C4H8OS2 — CID 5319504

IUPAC3-methylsulfanylsulfinylprop-1-ene
SMILESC=CCS(=O)SC
InChIInChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3
InChIKeyZIMQNNOENLFVMT-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.20
Rot. Bonds3

About 3-methylsulfanylsulfinylprop-1-ene

3-methylsulfanylsulfinylprop-1-ene (PubChem CID 5319504) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 3-methylsulfanylsulfinylprop-1-ene.

Molecular Properties

Compound Name3-methylsulfanylsulfinylprop-1-ene
PubChem CID5319504
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name3-methylsulfanylsulfinylprop-1-ene
SMILESC=CCS(=O)SC
InChIInChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3
InChIKeyZIMQNNOENLFVMT-UHFFFAOYSA-N
XLogP1.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Allicin
CID 65036
Thiosulfinate
CID 58219327
S-1-Propenyl 2-propenesulfinothioate
CID 10558949
S-2-Propenyl 1-propenesulfinothioate
CID 58219317
S-2-Propenyl 2-propene-1-sulfonothioate
CID 85776791
(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide
CID 20216911
S-2-Propenyl 1-propanesulfinothioate
CID 20209224
S-2-Propenyl methanesulfinothioate
CID 20216915
(Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide
CID 10214435
(Z)-S-1-Propenyl methanesulfinothioate
CID 14412546
R-1-Propenyl 1-propanesulfinothioate
CID 14412548
Methyl 1-propenyl thiosulfinate
CID 5319763

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylsulfinylprop-1-ene?
The IUPAC name of 3-methylsulfanylsulfinylprop-1-ene (CID 5319504) is 3-methylsulfanylsulfinylprop-1-ene.
What is the SMILES notation for 3-methylsulfanylsulfinylprop-1-ene?
The canonical SMILES for 3-methylsulfanylsulfinylprop-1-ene is C=CCS(=O)SC.
What is the InChIKey of 3-methylsulfanylsulfinylprop-1-ene?
The InChIKey is ZIMQNNOENLFVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3.
What are the key properties of 3-methylsulfanylsulfinylprop-1-ene?
3-methylsulfanylsulfinylprop-1-ene has a molecular weight of 136.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylsulfinylprop-1-ene is sourced from PubChem (CID 5319504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).