2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid

C14H15NO2S — CID 67078615

IUPAC2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid
SMILESN#Cc1cccc(C(SC2CCCC2)C(=O)O)c1
InChIInChI=1S/C14H15NO2S/c15-9-10-4-3-5-11(8-10)13(14(16)17)18-12-6-1-2-7-12/h3-5,8,12-13H,1-2,6-7H2,(H,16,17)
InChIKeyGLWVOZQVTMMBQQ-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.36
Rot. Bonds4

About 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid

2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid (PubChem CID 67078615) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid
PubChem CID67078615
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid
SMILESN#Cc1cccc(C(SC2CCCC2)C(=O)O)c1
InChIInChI=1S/C14H15NO2S/c15-9-10-4-3-5-11(8-10)13(14(16)17)18-12-6-1-2-7-12/h3-5,8,12-13H,1-2,6-7H2,(H,16,17)
InChIKeyGLWVOZQVTMMBQQ-UHFFFAOYSA-N
XLogP3.36
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid
CID 124564889
2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid
CID 67078059
3-[azetidin-3-yl(hydroxy)methyl]benzonitrile
CID 130510427
methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
CID 97234614
(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 124564880
2-(3-cyanophenyl)pentanoic acid
CID 83042428
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066622
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951
(2S)-2-[amino-(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57364503
1-[(1R)-2-amino-1-(3-cyanophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 125454213

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid?
The IUPAC name of 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid (CID 67078615) is 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid?
The canonical SMILES for 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid is N#Cc1cccc(C(SC2CCCC2)C(=O)O)c1.
What is the InChIKey of 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid?
The InChIKey is GLWVOZQVTMMBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c15-9-10-4-3-5-11(8-10)13(14(16)17)18-12-6-1-2-7-12/h3-5,8,12-13H,1-2,6-7H2,(H,16,17).
What are the key properties of 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid?
2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid has a molecular weight of 261.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid is sourced from PubChem (CID 67078615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).