CID 12591357

C4H7OS — CID 12591357

IUPAC—
SMILESC=C([O])SCC
InChIInChI=1S/C4H7OS/c1-3-6-4(2)5/h2-3H2,1H3
InChIKeyLLLIXTZPOZJWAT-UHFFFAOYSA-N
MW103.17 g/mol
LogP1.64
Rot. Bonds2

About CID 12591357

CID 12591357 (PubChem CID 12591357) has the molecular formula C4H7OS and a molecular weight of 103.17 g/mol.

Molecular Properties

Compound NameCID 12591357
PubChem CID12591357
Molecular FormulaC4H7OS
Molecular Weight103.17 g/mol
Exact Mass103.02
IUPAC Name—
SMILESC=C([O])SCC
InChIInChI=1S/C4H7OS/c1-3-6-4(2)5/h2-3H2,1H3
InChIKeyLLLIXTZPOZJWAT-UHFFFAOYSA-N
XLogP1.64
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.17
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze CID 12591357 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 CID 12591357?
The IUPAC name of CID 12591357 (CID 12591357) is not available.
What is the SMILES notation for CID 12591357?
The canonical SMILES for CID 12591357 is C=C([O])SCC.
What is the InChIKey of CID 12591357?
The InChIKey is LLLIXTZPOZJWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7OS/c1-3-6-4(2)5/h2-3H2,1H3.
What are the key properties of CID 12591357?
CID 12591357 has a molecular weight of 103.17 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12591357 is sourced from PubChem (CID 12591357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).