1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone

C11H14OS — CID 86155962

IUPAC1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
SMILESCC(=O)c1c(C)sc2c1CCCC2
InChIInChI=1S/C11H14OS/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h3-6H2,1-2H3
InChIKeyBEHZHULVNQQCEA-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.14
Rot. Bonds1

About 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone

1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone (PubChem CID 86155962) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
PubChem CID86155962
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
SMILESCC(=O)c1c(C)sc2c1CCCC2
InChIInChI=1S/C11H14OS/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h3-6H2,1-2H3
InChIKeyBEHZHULVNQQCEA-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
1-(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)ethanone
CID 65354676
1-cyclopropylethanone;N-(cyclopropylmethyl)-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377093
N-[(4-chlorophenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 167066146
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane
CID 90932941
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone (CID 86155962) is 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone is CC(=O)c1c(C)sc2c1CCCC2.
What is the InChIKey of 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The InChIKey is BEHZHULVNQQCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-7(12)11-8(2)13-10-6-4-3-5-9(10)11/h3-6H2,1-2H3.
What are the key properties of 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone has a molecular weight of 194.30 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 86155962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).