1-(1-benzothiophen-3-yl)-2-chloroethanone

C10H7ClOS — CID 4067244

IUPAC1-(1-benzothiophen-3-yl)-2-chloroethanone
SMILESO=C(CCl)c1csc2ccccc12
InChIInChI=1S/C10H7ClOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
InChIKeyOTWORIPHJRKXBR-UHFFFAOYSA-N
MW210.69 g/mol
LogP3.32
Rot. Bonds2

About 1-(1-benzothiophen-3-yl)-2-chloroethanone

1-(1-benzothiophen-3-yl)-2-chloroethanone (PubChem CID 4067244) has the molecular formula C10H7ClOS and a molecular weight of 210.69 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-chloroethanone
PubChem CID4067244
Molecular FormulaC10H7ClOS
Molecular Weight210.69 g/mol
Exact Mass209.99
IUPAC Name1-(1-benzothiophen-3-yl)-2-chloroethanone
SMILESO=C(CCl)c1csc2ccccc12
InChIInChI=1S/C10H7ClOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
InChIKeyOTWORIPHJRKXBR-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-chloroethanone?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-chloroethanone (CID 4067244) is 1-(1-benzothiophen-3-yl)-2-chloroethanone.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-chloroethanone?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-chloroethanone is O=C(CCl)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-chloroethanone?
The InChIKey is OTWORIPHJRKXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-chloroethanone?
1-(1-benzothiophen-3-yl)-2-chloroethanone has a molecular weight of 210.69 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-chloroethanone is sourced from PubChem (CID 4067244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).