cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol

C12H14OS — CID 126847481

IUPACcis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1C#Cc1cccs1
InChIInChI=1S/C12H14OS/c13-12-6-2-1-4-10(12)7-8-11-5-3-9-14-11/h3,5,9-10,12-13H,1-2,4,6H2/t10-,12+/m1/s1
InChIKeySZBYYDDLVVDVQC-PWSUYJOCSA-N
MW206.31 g/mol
LogP2.65
Rot. Bonds

About cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol

cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol (PubChem CID 126847481) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol
PubChem CID126847481
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Namecis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1C#Cc1cccs1
InChIInChI=1S/C12H14OS/c13-12-6-2-1-4-10(12)7-8-11-5-3-9-14-11/h3,5,9-10,12-13H,1-2,4,6H2/t10-,12+/m1/s1
InChIKeySZBYYDDLVVDVQC-PWSUYJOCSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol (CID 126847481) is cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1C#Cc1cccs1.
What is the InChIKey of cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol?
The InChIKey is SZBYYDDLVVDVQC-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H14OS/c13-12-6-2-1-4-10(12)7-8-11-5-3-9-14-11/h3,5,9-10,12-13H,1-2,4,6H2/t10-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol?
cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol has a molecular weight of 206.31 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2-thiophen-2-ylethynyl)cyclohexan-1-ol is sourced from PubChem (CID 126847481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).