4-sulfanylbut-2-yn-1-ol

C4H6OS — CID 130128908

IUPAC4-sulfanylbut-2-yn-1-ol
SMILESOCC#CCS
InChIInChI=1S/C4H6OS/c5-3-1-2-4-6/h5-6H,3-4H2
InChIKeyJLMBDPOAWAVEAB-UHFFFAOYSA-N
MW102.16 g/mol
LogP-0.09
Rot. Bonds

About 4-sulfanylbut-2-yn-1-ol

4-sulfanylbut-2-yn-1-ol (PubChem CID 130128908) has the molecular formula C4H6OS and a molecular weight of 102.16 g/mol. Its IUPAC name is 4-sulfanylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-sulfanylbut-2-yn-1-ol
PubChem CID130128908
Molecular FormulaC4H6OS
Molecular Weight102.16 g/mol
Exact Mass102.01
IUPAC Name4-sulfanylbut-2-yn-1-ol
SMILESOCC#CCS
InChIInChI=1S/C4H6OS/c5-3-1-2-4-6/h5-6H,3-4H2
InChIKeyJLMBDPOAWAVEAB-UHFFFAOYSA-N
XLogP-0.09
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-sulfanylbut-2-yn-1-ol 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 4-sulfanylbut-2-yn-1-ol?
The IUPAC name of 4-sulfanylbut-2-yn-1-ol (CID 130128908) is 4-sulfanylbut-2-yn-1-ol.
What is the SMILES notation for 4-sulfanylbut-2-yn-1-ol?
The canonical SMILES for 4-sulfanylbut-2-yn-1-ol is OCC#CCS.
What is the InChIKey of 4-sulfanylbut-2-yn-1-ol?
The InChIKey is JLMBDPOAWAVEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS/c5-3-1-2-4-6/h5-6H,3-4H2.
What are the key properties of 4-sulfanylbut-2-yn-1-ol?
4-sulfanylbut-2-yn-1-ol has a molecular weight of 102.16 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbut-2-yn-1-ol is sourced from PubChem (CID 130128908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).