3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

C11H9NO2S — CID 10584956

IUPAC3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESN#CCC1c2ccccc2SC1C(=O)O
InChIInChI=1S/C11H9NO2S/c12-6-5-8-7-3-1-2-4-9(7)15-10(8)11(13)14/h1-4,8,10H,5H2,(H,13,14)
InChIKeyQYFRHDIQRLLLMN-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.24
Rot. Bonds2

About 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid

3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid (PubChem CID 10584956) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
PubChem CID10584956
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Name3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESN#CCC1c2ccccc2SC1C(=O)O
InChIInChI=1S/C11H9NO2S/c12-6-5-8-7-3-1-2-4-9(7)15-10(8)11(13)14/h1-4,8,10H,5H2,(H,13,14)
InChIKeyQYFRHDIQRLLLMN-UHFFFAOYSA-N
XLogP2.24
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Dihydro-1-benzothiophene-2-carboxylic acid
CID 14924629
2-(1,1-Dioxo-2,3-dihydro-1lambda6-benzothiophen-3-yl)acetic acid
CID 21618467
2,3-Dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
5-Methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
CID 117200779
1,1-Dioxo-2,3-dihydro-1lambda6-benzothiophene-3-carboxylic acid
CID 43523000
6-Fluoro-2,3-dihydrobenzo[b]thiophene-2-carboxylic acid
CID 53275997
7-Fluoro-2,3-dihydro-1-benzothiophene-2-carboxylic acid
CID 70645313
4-Cyano-3-(2,6-difluorophenyl)-2-methyl-4-thiophen-3-ylbutanoic acid
CID 118627398
6-Methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
CID 16227638
Methyl 2,3-dihydro-1-benzothiophene-3-carboxylate
CID 584922
2H-1-Benzothiopyran-3-carboxylic acid, 3,4-dihydro-
CID 12277856
4-Fluoro-2,3-dihydro-1-benzothiophene-2-carboxylic acid
CID 16228647

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid (CID 10584956) is 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid is N#CCC1c2ccccc2SC1C(=O)O.
What is the InChIKey of 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is QYFRHDIQRLLLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c12-6-5-8-7-3-1-2-4-9(7)15-10(8)11(13)14/h1-4,8,10H,5H2,(H,13,14).
What are the key properties of 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 219.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-2,3-dihydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 10584956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).