1-heptyl-2-oxo-3H-2-benzothiophen-1-ol

C15H22O2S — CID 141268813

IUPAC1-heptyl-2-oxo-3H-2-benzothiophen-1-ol
SMILESCCCCCCCC1(O)c2ccccc2CS1=O
InChIInChI=1S/C15H22O2S/c1-2-3-4-5-8-11-15(16)14-10-7-6-9-13(14)12-18(15)17/h6-7,9-10,16H,2-5,8,11-12H2,1H3
InChIKeyGEGGYHUZDSZIMS-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.45
Rot. Bonds6

About 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol

1-heptyl-2-oxo-3H-2-benzothiophen-1-ol (PubChem CID 141268813) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol.

Molecular Properties

Compound Name1-heptyl-2-oxo-3H-2-benzothiophen-1-ol
PubChem CID141268813
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name1-heptyl-2-oxo-3H-2-benzothiophen-1-ol
SMILESCCCCCCCC1(O)c2ccccc2CS1=O
InChIInChI=1S/C15H22O2S/c1-2-3-4-5-8-11-15(16)14-10-7-6-9-13(14)12-18(15)17/h6-7,9-10,16H,2-5,8,11-12H2,1H3
InChIKeyGEGGYHUZDSZIMS-UHFFFAOYSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol?
The IUPAC name of 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol (CID 141268813) is 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol.
What is the SMILES notation for 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol?
The canonical SMILES for 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol is CCCCCCCC1(O)c2ccccc2CS1=O.
What is the InChIKey of 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol?
The InChIKey is GEGGYHUZDSZIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-2-3-4-5-8-11-15(16)14-10-7-6-9-13(14)12-18(15)17/h6-7,9-10,16H,2-5,8,11-12H2,1H3.
What are the key properties of 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol?
1-heptyl-2-oxo-3H-2-benzothiophen-1-ol has a molecular weight of 266.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-oxo-3H-2-benzothiophen-1-ol is sourced from PubChem (CID 141268813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).