5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid

C10H10O2S — CID 117200779

IUPAC5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2c(c1)CC(C(=O)O)S2
InChIInChI=1S/C10H10O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-4,9H,5H2,1H3,(H,11,12)
InChIKeyATODMKHRPLWSGL-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.10
Rot. Bonds1

About 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid

5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid (PubChem CID 117200779) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
PubChem CID117200779
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2c(c1)CC(C(=O)O)S2
InChIInChI=1S/C10H10O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-4,9H,5H2,1H3,(H,11,12)
InChIKeyATODMKHRPLWSGL-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo(b)thiophene-3-acetic acid, 5-methyl-
CID 121186
4-(Methylthio)phenylacetic acid
CID 4983912
3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2,3-Dihydro-1-benzothiophene-2-carboxylic acid
CID 14924629
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
2-[2-(Methylsulfanyl)phenyl]acetic acid
CID 12533891
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
Benzo[b]thiophene-2-propionic acid
CID 12713652
4-(1-Benzothiophen-3-yl)butanoic acid
CID 12498853
2-Benzo[b][1]benzothiepin-3-ylacetic acid
CID 12443711

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid (CID 117200779) is 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid is Cc1ccc2c(c1)CC(C(=O)O)S2.
What is the InChIKey of 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is ATODMKHRPLWSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-4,9H,5H2,1H3,(H,11,12).
What are the key properties of 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 194.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 117200779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).