4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one

C13H13ClOS — CID 10354887

IUPAC4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one
SMILESCc1sc2ccccc2c1C(=O)CCCCl
InChIInChI=1S/C13H13ClOS/c1-9-13(11(15)6-4-8-14)10-5-2-3-7-12(10)16-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyOXCFBYSQZSCFCP-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.41
Rot. Bonds4

About 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one

4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one (PubChem CID 10354887) has the molecular formula C13H13ClOS and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one
PubChem CID10354887
Molecular FormulaC13H13ClOS
Molecular Weight252.77 g/mol
Exact Mass252.04
IUPAC Name4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one
SMILESCc1sc2ccccc2c1C(=O)CCCCl
InChIInChI=1S/C13H13ClOS/c1-9-13(11(15)6-4-8-14)10-5-2-3-7-12(10)16-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyOXCFBYSQZSCFCP-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,3-bis(2-methyl-1-benzothiophen-3-yl)but-2-enedioate
CID 68816098
4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one
CID 82051001
methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate
CID 70206197
4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one
CID 82263061
4-chloro-1-(2-ethylphenyl)butan-1-one
CID 14910275
N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methyl-1-benzothiophene-3-carboxamide
CID 19778129
1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
CID 134263925
S-(3-acetyl-1-benzothiophen-2-yl) butanethioate
CID 163571785
ethyl 2-[1-bromo-6-(3-pentanoyl-1-benzothiophen-2-yl)naphthalen-2-yl]oxyacetate
CID 69411771
1,3-dimethyl-2-benzothiophene;2,5-dimethylthiophene-3,4-dicarboxylic acid
CID 159324203
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone;hydrochloride
CID 163334626
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one (CID 10354887) is 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one is Cc1sc2ccccc2c1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one?
The InChIKey is OXCFBYSQZSCFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClOS/c1-9-13(11(15)6-4-8-14)10-5-2-3-7-12(10)16-9/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one?
4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one has a molecular weight of 252.77 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one is sourced from PubChem (CID 10354887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).