1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one

C17H21ClOS — CID 146010826

IUPAC1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C17H21ClOS/c1-4-6-7-12(5-2)16(19)17-11(3)14-10-13(18)8-9-15(14)20-17/h8-10,12H,4-7H2,1-3H3
InChIKeyVAQIIWCOAUZNRA-UHFFFAOYSA-N
MW308.87 g/mol
LogP6.26
Rot. Bonds6

About 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one

1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one (PubChem CID 146010826) has the molecular formula C17H21ClOS and a molecular weight of 308.87 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one
PubChem CID146010826
Molecular FormulaC17H21ClOS
Molecular Weight308.87 g/mol
Exact Mass308.10
IUPAC Name1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C17H21ClOS/c1-4-6-7-12(5-2)16(19)17-11(3)14-10-13(18)8-9-15(14)20-17/h8-10,12H,4-7H2,1-3H3
InChIKeyVAQIIWCOAUZNRA-UHFFFAOYSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.87
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one
CID 146010833
1-(5-chloro-1-benzofuran-2-yl)-2-ethylhexan-1-one
CID 115808509
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010820
1-(5-chloro-2-fluorophenyl)-3-ethylheptan-2-one
CID 103052605
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 146010797
ethyl 2-(8-chlorodibenzothiophen-3-yl)propanoate
CID 13065100
N-(2-amino-5-chlorophenyl)-2-ethylhexanamide
CID 43125435
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
3-amino-5-chloro-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 83178744
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one?
The IUPAC name of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one (CID 146010826) is 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one?
The InChIKey is VAQIIWCOAUZNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClOS/c1-4-6-7-12(5-2)16(19)17-11(3)14-10-13(18)8-9-15(14)20-17/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one?
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one has a molecular weight of 308.87 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one is sourced from PubChem (CID 146010826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).