1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one

C11H11ClOS — CID 117200982

IUPAC1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one
SMILESCC(=O)CC1Cc2cc(Cl)ccc2S1
InChIInChI=1S/C11H11ClOS/c1-7(13)4-10-6-8-5-9(12)2-3-11(8)14-10/h2-3,5,10H,4,6H2,1H3
InChIKeyXIAAKTPYYWCTMN-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.34
Rot. Bonds2

About 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one

1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one (PubChem CID 117200982) has the molecular formula C11H11ClOS and a molecular weight of 226.73 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one
PubChem CID117200982
Molecular FormulaC11H11ClOS
Molecular Weight226.73 g/mol
Exact Mass226.02
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one
SMILESCC(=O)CC1Cc2cc(Cl)ccc2S1
InChIInChI=1S/C11H11ClOS/c1-7(13)4-10-6-8-5-9(12)2-3-11(8)14-10/h2-3,5,10H,4,6H2,1H3
InChIKeyXIAAKTPYYWCTMN-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one (CID 117200982) is 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one is CC(=O)CC1Cc2cc(Cl)ccc2S1.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one?
The InChIKey is XIAAKTPYYWCTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOS/c1-7(13)4-10-6-8-5-9(12)2-3-11(8)14-10/h2-3,5,10H,4,6H2,1H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one?
1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one has a molecular weight of 226.73 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-one is sourced from PubChem (CID 117200982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).