1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol

C16H18OS — CID 132549151

IUPAC1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol
SMILESCSC1=C(C(O)C#Cc2ccccc2)CCCC1
InChIInChI=1S/C16H18OS/c1-18-16-10-6-5-9-14(16)15(17)12-11-13-7-3-2-4-8-13/h2-4,7-8,15,17H,5-6,9-10H2,1H3
InChIKeyPHAUQLOPSNZQKI-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.59
Rot. Bonds2

About 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol

1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol (PubChem CID 132549151) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol
PubChem CID132549151
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol
SMILESCSC1=C(C(O)C#Cc2ccccc2)CCCC1
InChIInChI=1S/C16H18OS/c1-18-16-10-6-5-9-14(16)15(17)12-11-13-7-3-2-4-8-13/h2-4,7-8,15,17H,5-6,9-10H2,1H3
InChIKeyPHAUQLOPSNZQKI-UHFFFAOYSA-N
XLogP3.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-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 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol?
The IUPAC name of 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol (CID 132549151) is 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol.
What is the SMILES notation for 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol?
The canonical SMILES for 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol is CSC1=C(C(O)C#Cc2ccccc2)CCCC1.
What is the InChIKey of 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol?
The InChIKey is PHAUQLOPSNZQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-18-16-10-6-5-9-14(16)15(17)12-11-13-7-3-2-4-8-13/h2-4,7-8,15,17H,5-6,9-10H2,1H3.
What are the key properties of 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol?
1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol has a molecular weight of 258.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylcyclohexen-1-yl)-3-phenylprop-2-yn-1-ol is sourced from PubChem (CID 132549151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).