1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol

C20H18OS2 — CID 25058318

IUPAC1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol
SMILESOC1(C#Cc2c(-c3ccsc3)sc3ccccc23)CCCCC1
InChIInChI=1S/C20H18OS2/c21-20(10-4-1-5-11-20)12-8-17-16-6-2-3-7-18(16)23-19(17)15-9-13-22-14-15/h2-3,6-7,9,13-14,21H,1,4-5,10-11H2
InChIKeyWCVITUWIQVIOJK-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.68
Rot. Bonds1

About 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol

1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol (PubChem CID 25058318) has the molecular formula C20H18OS2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol
PubChem CID25058318
Molecular FormulaC20H18OS2
Molecular Weight338.50 g/mol
Exact Mass338.08
IUPAC Name1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol
SMILESOC1(C#Cc2c(-c3ccsc3)sc3ccccc23)CCCCC1
InChIInChI=1S/C20H18OS2/c21-20(10-4-1-5-11-20)12-8-17-16-6-2-3-7-18(16)23-19(17)15-9-13-22-14-15/h2-3,6-7,9,13-14,21H,1,4-5,10-11H2
InChIKeyWCVITUWIQVIOJK-UHFFFAOYSA-N
XLogP5.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol (CID 25058318) is 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol is OC1(C#Cc2c(-c3ccsc3)sc3ccccc23)CCCCC1.
What is the InChIKey of 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol?
The InChIKey is WCVITUWIQVIOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18OS2/c21-20(10-4-1-5-11-20)12-8-17-16-6-2-3-7-18(16)23-19(17)15-9-13-22-14-15/h2-3,6-7,9,13-14,21H,1,4-5,10-11H2.
What are the key properties of 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol?
1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol has a molecular weight of 338.50 g/mol, XLogP of 5.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-thiophen-3-yl-1-benzothiophen-3-yl)ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 25058318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).