6-chloro-3H-2-benzothiophen-1-one

C8H5ClOS — CID 13370337

IUPAC6-chloro-3H-2-benzothiophen-1-one
SMILESO=C1SCc2ccc(Cl)cc21
InChIInChI=1S/C8H5ClOS/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2
InChIKeyIAGMKHGGGXQVOO-UHFFFAOYSA-N
MW184.65 g/mol
LogP2.73
Rot. Bonds

About 6-chloro-3H-2-benzothiophen-1-one

6-chloro-3H-2-benzothiophen-1-one (PubChem CID 13370337) has the molecular formula C8H5ClOS and a molecular weight of 184.65 g/mol. Its IUPAC name is 6-chloro-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name6-chloro-3H-2-benzothiophen-1-one
PubChem CID13370337
Molecular FormulaC8H5ClOS
Molecular Weight184.65 g/mol
Exact Mass183.97
IUPAC Name6-chloro-3H-2-benzothiophen-1-one
SMILESO=C1SCc2ccc(Cl)cc21
InChIInChI=1S/C8H5ClOS/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2
InChIKeyIAGMKHGGGXQVOO-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.65
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3H-2-benzothiophen-1-one?
The IUPAC name of 6-chloro-3H-2-benzothiophen-1-one (CID 13370337) is 6-chloro-3H-2-benzothiophen-1-one.
What is the SMILES notation for 6-chloro-3H-2-benzothiophen-1-one?
The canonical SMILES for 6-chloro-3H-2-benzothiophen-1-one is O=C1SCc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-3H-2-benzothiophen-1-one?
The InChIKey is IAGMKHGGGXQVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClOS/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2.
What are the key properties of 6-chloro-3H-2-benzothiophen-1-one?
6-chloro-3H-2-benzothiophen-1-one has a molecular weight of 184.65 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3H-2-benzothiophen-1-one is sourced from PubChem (CID 13370337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).