[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate

C15H15ClO3S — CID 146010820

IUPAC[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C15H15ClO3S/c1-8-11-7-10(16)5-6-12(11)20-13(8)14(18)15(3,4)19-9(2)17/h5-7H,1-4H3
InChIKeyBINABAXVRLTEFO-UHFFFAOYSA-N
MW310.80 g/mol
LogP4.39
Rot. Bonds3

About [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate

[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 146010820) has the molecular formula C15H15ClO3S and a molecular weight of 310.80 g/mol. Its IUPAC name is [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID146010820
Molecular FormulaC15H15ClO3S
Molecular Weight310.80 g/mol
Exact Mass310.04
IUPAC Name[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C15H15ClO3S/c1-8-11-7-10(16)5-6-12(11)20-13(8)14(18)15(3,4)19-9(2)17/h5-7H,1-4H3
InChIKeyBINABAXVRLTEFO-UHFFFAOYSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 146010797
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one
CID 146010833
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one
CID 146010826
1-(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)ethanone
CID 43155242
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylideneamino] N-phenylcarbamate
CID 2824161
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
CID 3850852
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146005911
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile
CID 2824264
6-chloro-2,3-dimethylthiochromen-4-one
CID 86172878
3,5-dichloro-2-methyl-1-benzothiophene
CID 59511137

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate (CID 146010820) is [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is BINABAXVRLTEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S/c1-8-11-7-10(16)5-6-12(11)20-13(8)14(18)15(3,4)19-9(2)17/h5-7H,1-4H3.
What are the key properties of [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate?
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 310.80 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 146010820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).