1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone

C14H15ClO2S — CID 115573247

IUPAC1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H15ClO2S/c1-9(2)7-18-8-12(16)14-6-10-5-11(15)3-4-13(10)17-14/h3-6,9H,7-8H2,1-2H3
InChIKeyFZRNWIIQTQRWGY-UHFFFAOYSA-N
MW282.79 g/mol
LogP4.66
Rot. Bonds5

About 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone

1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 115573247) has the molecular formula C14H15ClO2S and a molecular weight of 282.79 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID115573247
Molecular FormulaC14H15ClO2S
Molecular Weight282.79 g/mol
Exact Mass282.05
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H15ClO2S/c1-9(2)7-18-8-12(16)14-6-10-5-11(15)3-4-13(10)17-14/h3-6,9H,7-8H2,1-2H3
InChIKeyFZRNWIIQTQRWGY-UHFFFAOYSA-N
XLogP4.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114737094
2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone
CID 115574602
1-(5-chloro-1-benzofuran-2-yl)-3-(ethylamino)butan-1-one
CID 114736502
3-amino-1-(5-chloro-1-benzofuran-2-yl)hexan-1-one
CID 114737318
1-(5-chloro-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-1-one
CID 114736347
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
1-(5-chloro-1-benzofuran-2-yl)-2-(4-chlorophenoxy)ethanone
CID 115573243
1-(5-chloro-1-benzofuran-2-yl)-3-propoxypropan-1-one
CID 105132223

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone (CID 115573247) is 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone is CC(C)CSCC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is FZRNWIIQTQRWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2S/c1-9(2)7-18-8-12(16)14-6-10-5-11(15)3-4-13(10)17-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 282.79 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 115573247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).