(E)-3-methylsulfinylprop-1-ene-1-thiol

C4H8OS2 — CID 59288247

IUPAC(E)-3-methylsulfinylprop-1-ene-1-thiol
SMILESCS(=O)C/C=C/S
InChIInChI=1S/C4H8OS2/c1-7(5)4-2-3-6/h2-3,6H,4H2,1H3/b3-2+
InChIKeyMJPLAJRSKBESQV-NSCUHMNNSA-N
MW136.24 g/mol
LogP0.81
Rot. Bonds2

About (E)-3-methylsulfinylprop-1-ene-1-thiol

(E)-3-methylsulfinylprop-1-ene-1-thiol (PubChem CID 59288247) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is (E)-3-methylsulfinylprop-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-3-methylsulfinylprop-1-ene-1-thiol
PubChem CID59288247
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name(E)-3-methylsulfinylprop-1-ene-1-thiol
SMILESCS(=O)C/C=C/S
InChIInChI=1S/C4H8OS2/c1-7(5)4-2-3-6/h2-3,6H,4H2,1H3/b3-2+
InChIKeyMJPLAJRSKBESQV-NSCUHMNNSA-N
XLogP0.81
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-3-methylsulfinylprop-1-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-methylsulfinylprop-1-ene-1-thiol?
The IUPAC name of (E)-3-methylsulfinylprop-1-ene-1-thiol (CID 59288247) is (E)-3-methylsulfinylprop-1-ene-1-thiol.
What is the SMILES notation for (E)-3-methylsulfinylprop-1-ene-1-thiol?
The canonical SMILES for (E)-3-methylsulfinylprop-1-ene-1-thiol is CS(=O)C/C=C/S.
What is the InChIKey of (E)-3-methylsulfinylprop-1-ene-1-thiol?
The InChIKey is MJPLAJRSKBESQV-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H8OS2/c1-7(5)4-2-3-6/h2-3,6H,4H2,1H3/b3-2+.
What are the key properties of (E)-3-methylsulfinylprop-1-ene-1-thiol?
(E)-3-methylsulfinylprop-1-ene-1-thiol has a molecular weight of 136.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylsulfinylprop-1-ene-1-thiol is sourced from PubChem (CID 59288247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).