3-methylsulfanylprop-2-ene-1-thiol

C4H8S2 — CID 123529762

IUPAC3-methylsulfanylprop-2-ene-1-thiol
SMILESCSC=CCS
InChIInChI=1S/C4H8S2/c1-6-4-2-3-5/h2,4-5H,3H2,1H3
InChIKeyZTHDALDKWVFUIP-UHFFFAOYSA-N
MW120.24 g/mol
LogP1.79
Rot. Bonds2

About 3-methylsulfanylprop-2-ene-1-thiol

3-methylsulfanylprop-2-ene-1-thiol (PubChem CID 123529762) has the molecular formula C4H8S2 and a molecular weight of 120.24 g/mol. Its IUPAC name is 3-methylsulfanylprop-2-ene-1-thiol.

Molecular Properties

Compound Name3-methylsulfanylprop-2-ene-1-thiol
PubChem CID123529762
Molecular FormulaC4H8S2
Molecular Weight120.24 g/mol
Exact Mass120.01
IUPAC Name3-methylsulfanylprop-2-ene-1-thiol
SMILESCSC=CCS
InChIInChI=1S/C4H8S2/c1-6-4-2-3-5/h2,4-5H,3H2,1H3
InChIKeyZTHDALDKWVFUIP-UHFFFAOYSA-N
XLogP1.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylprop-2-ene-1-thiol?
The IUPAC name of 3-methylsulfanylprop-2-ene-1-thiol (CID 123529762) is 3-methylsulfanylprop-2-ene-1-thiol.
What is the SMILES notation for 3-methylsulfanylprop-2-ene-1-thiol?
The canonical SMILES for 3-methylsulfanylprop-2-ene-1-thiol is CSC=CCS.
What is the InChIKey of 3-methylsulfanylprop-2-ene-1-thiol?
The InChIKey is ZTHDALDKWVFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S2/c1-6-4-2-3-5/h2,4-5H,3H2,1H3.
What are the key properties of 3-methylsulfanylprop-2-ene-1-thiol?
3-methylsulfanylprop-2-ene-1-thiol has a molecular weight of 120.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylprop-2-ene-1-thiol is sourced from PubChem (CID 123529762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).