(1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol

C16H20OS — CID 134882533

IUPAC(1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol
SMILESC#CC(Sc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C16H20OS/c1-2-15(18-14-11-7-4-8-12-14)16(17)13-9-5-3-6-10-13/h1,4,7-8,11-13,15-17H,3,5-6,9-10H2/t15?,16-/m1/s1
InChIKeyOBHHIRXWVAXKPK-OEMAIJDKSA-N
MW260.40 g/mol
LogP3.72
Rot. Bonds4

About (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol

(1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol (PubChem CID 134882533) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol
PubChem CID134882533
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol
SMILESC#CC(Sc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C16H20OS/c1-2-15(18-14-11-7-4-8-12-14)16(17)13-9-5-3-6-10-13/h1,4,7-8,11-13,15-17H,3,5-6,9-10H2/t15?,16-/m1/s1
InChIKeyOBHHIRXWVAXKPK-OEMAIJDKSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-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 (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol?
The IUPAC name of (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol (CID 134882533) is (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol.
What is the SMILES notation for (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol?
The canonical SMILES for (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol is C#CC(Sc1ccccc1)[C@H](O)C1CCCCC1.
What is the InChIKey of (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol?
The InChIKey is OBHHIRXWVAXKPK-OEMAIJDKSA-N. The full InChI is InChI=1S/C16H20OS/c1-2-15(18-14-11-7-4-8-12-14)16(17)13-9-5-3-6-10-13/h1,4,7-8,11-13,15-17H,3,5-6,9-10H2/t15?,16-/m1/s1.
What are the key properties of (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol?
(1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol has a molecular weight of 260.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-cyclohexyl-2-phenylsulfanylbut-3-yn-1-ol is sourced from PubChem (CID 134882533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).