2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid

C15H12N2O2S — CID 107778903

IUPAC2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
SMILESN#Cc1ccnc(SCc2ccccc2CC(=O)O)c1
InChIInChI=1S/C15H12N2O2S/c16-9-11-5-6-17-14(7-11)20-10-13-4-2-1-3-12(13)8-15(18)19/h1-7H,8,10H2,(H,18,19)
InChIKeyZZUJNZPZAFOMRS-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid

2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 107778903) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
PubChem CID107778903
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
SMILESN#Cc1ccnc(SCc2ccccc2CC(=O)O)c1
InChIInChI=1S/C15H12N2O2S/c16-9-11-5-6-17-14(7-11)20-10-13-4-2-1-3-12(13)8-15(18)19/h1-7H,8,10H2,(H,18,19)
InChIKeyZZUJNZPZAFOMRS-UHFFFAOYSA-N
XLogP2.87
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 103837436
2-[2-[(4-cyano-2-pyridinyl)oxy]phenyl]acetic acid
CID 80741750
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 107778880
2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile
CID 10541420
2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 81228307
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366
2-(2-methylbutylsulfanyl)pyridine-4-carbonitrile
CID 103747842
2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile
CID 110923208
2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
CID 97313043
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]pyridine-4-carbonitrile
CID 60541501

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid (CID 107778903) is 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid is N#Cc1ccnc(SCc2ccccc2CC(=O)O)c1.
What is the InChIKey of 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is ZZUJNZPZAFOMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c16-9-11-5-6-17-14(7-11)20-10-13-4-2-1-3-12(13)8-15(18)19/h1-7H,8,10H2,(H,18,19).
What are the key properties of 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid?
2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 107778903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).