6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol

C18H16OS2 — CID 24792638

IUPAC6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol
SMILESOCCCCC#Cc1c(-c2ccsc2)sc2ccccc12
InChIInChI=1S/C18H16OS2/c19-11-6-2-1-3-8-16-15-7-4-5-9-17(15)21-18(16)14-10-12-20-13-14/h4-5,7,9-10,12-13,19H,1-2,6,11H2
InChIKeyHBIMGMZGWDSELX-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.14
Rot. Bonds4

About 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol

6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol (PubChem CID 24792638) has the molecular formula C18H16OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol.

Molecular Properties

Compound Name6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol
PubChem CID24792638
Molecular FormulaC18H16OS2
Molecular Weight312.46 g/mol
Exact Mass312.06
IUPAC Name6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol
SMILESOCCCCC#Cc1c(-c2ccsc2)sc2ccccc12
InChIInChI=1S/C18H16OS2/c19-11-6-2-1-3-8-16-15-7-4-5-9-17(15)21-18(16)14-10-12-20-13-14/h4-5,7,9-10,12-13,19H,1-2,6,11H2
InChIKeyHBIMGMZGWDSELX-UHFFFAOYSA-N
XLogP5.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol?
The IUPAC name of 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol (CID 24792638) is 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol.
What is the SMILES notation for 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol?
The canonical SMILES for 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol is OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12.
What is the InChIKey of 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol?
The InChIKey is HBIMGMZGWDSELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16OS2/c19-11-6-2-1-3-8-16-15-7-4-5-9-17(15)21-18(16)14-10-12-20-13-14/h4-5,7,9-10,12-13,19H,1-2,6,11H2.
What are the key properties of 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol?
6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol has a molecular weight of 312.46 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-thiophen-3-yl-1-benzothiophen-3-yl)hex-5-yn-1-ol is sourced from PubChem (CID 24792638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).