CID 58534115

C18H17ClO2S — CID 58534115

IUPAC—
SMILES[CH]Oc1ccc(SCC(=C)COc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C18H17ClO2S/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17/h3-10H,1,11-12H2,2H3
InChIKeyHHOUQKSBZUTXIH-UHFFFAOYSA-N
MW332.85 g/mol
LogP5.42
Rot. Bonds7

About CID 58534115

CID 58534115 (PubChem CID 58534115) has the molecular formula C18H17ClO2S and a molecular weight of 332.85 g/mol.

Molecular Properties

Compound NameCID 58534115
PubChem CID58534115
Molecular FormulaC18H17ClO2S
Molecular Weight332.85 g/mol
Exact Mass332.06
IUPAC Name—
SMILES[CH]Oc1ccc(SCC(=C)COc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C18H17ClO2S/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17/h3-10H,1,11-12H2,2H3
InChIKeyHHOUQKSBZUTXIH-UHFFFAOYSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.85
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 58534115 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 58534115?
The IUPAC name of CID 58534115 (CID 58534115) is not available.
What is the SMILES notation for CID 58534115?
The canonical SMILES for CID 58534115 is [CH]Oc1ccc(SCC(=C)COc2ccc(Cl)cc2)cc1C.
What is the InChIKey of CID 58534115?
The InChIKey is HHOUQKSBZUTXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2S/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17/h3-10H,1,11-12H2,2H3.
What are the key properties of CID 58534115?
CID 58534115 has a molecular weight of 332.85 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58534115 is sourced from PubChem (CID 58534115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).