1-(6-methyl-1-benzothiophen-3-yl)propan-1-one

C12H12OS — CID 20738609

IUPAC1-(6-methyl-1-benzothiophen-3-yl)propan-1-one
SMILESCCC(=O)c1csc2cc(C)ccc12
InChIInChI=1S/C12H12OS/c1-3-11(13)10-7-14-12-6-8(2)4-5-9(10)12/h4-7H,3H2,1-2H3
InChIKeyRFGFHCSOODISMM-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.80
Rot. Bonds2

About 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one

1-(6-methyl-1-benzothiophen-3-yl)propan-1-one (PubChem CID 20738609) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-methyl-1-benzothiophen-3-yl)propan-1-one
PubChem CID20738609
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name1-(6-methyl-1-benzothiophen-3-yl)propan-1-one
SMILESCCC(=O)c1csc2cc(C)ccc12
InChIInChI=1S/C12H12OS/c1-3-11(13)10-7-14-12-6-8(2)4-5-9(10)12/h4-7H,3H2,1-2H3
InChIKeyRFGFHCSOODISMM-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-6-methyl-1-benzothiophene
CID 142026591
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
CID 57310358
N-[(6-methyl-1-benzothiophen-3-yl)methyl]ethanamine
CID 117185619
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-6-methyl-1-benzothiophene-3-carboxamide
CID 132971002
2-(4-methyl-2-propanoylphenyl)acetic acid
CID 134628481
6-methyl-1-benzothiophene-3-carbaldehyde
CID 82374207
1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 67083384
3-(ethylsulfanylmethyl)-6-methyl-1-benzothiophene
CID 117185621
1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131189336
6-methyl-1-benzothiophene-3-sulfonyl chloride
CID 116646210

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one?
The IUPAC name of 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one (CID 20738609) is 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one.
What is the SMILES notation for 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one?
The canonical SMILES for 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one is CCC(=O)c1csc2cc(C)ccc12.
What is the InChIKey of 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one?
The InChIKey is RFGFHCSOODISMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-11(13)10-7-14-12-6-8(2)4-5-9(10)12/h4-7H,3H2,1-2H3.
What are the key properties of 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one?
1-(6-methyl-1-benzothiophen-3-yl)propan-1-one has a molecular weight of 204.29 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1-benzothiophen-3-yl)propan-1-one is sourced from PubChem (CID 20738609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).