6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C10H12O2S — CID 4746853

IUPAC6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2c(C(=O)O)csc2C1
InChIInChI=1S/C10H12O2S/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeySPYKIQRRGBUFSE-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.57
Rot. Bonds1

About 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 4746853) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID4746853
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2c(C(=O)O)csc2C1
InChIInChI=1S/C10H12O2S/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeySPYKIQRRGBUFSE-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylpiperidin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236486
N-methoxy-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55027960
2-[cyclopropyl-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 119203461
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
(4-ethylpiperazin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236090
2-methyl-3-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 62676927
(2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 103926498
(2S)-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanedioic acid
CID 112733028
(2S)-3-hydroxy-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]propanoic acid
CID 61153367
6-methyl-N-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2970282
4-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
CID 43239230
N-(4-hydroxycyclohexyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43389642

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 4746853) is 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC1CCc2c(C(=O)O)csc2C1.
What is the InChIKey of 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is SPYKIQRRGBUFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 196.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 4746853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).