2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid

C13H14N2O2S — CID 65444084

IUPAC2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ncccc1CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H14N2O2S/c14-7-11-10(2-1-5-15-11)8-18-9-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8-9H2,(H,16,17)
InChIKeyHYFXOWJLKGLUMC-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.44
Rot. Bonds6

About 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65444084) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65444084
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ncccc1CSCC1(CC(=O)O)CC1
InChIInChI=1S/C13H14N2O2S/c14-7-11-10(2-1-5-15-11)8-18-9-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8-9H2,(H,16,17)
InChIKeyHYFXOWJLKGLUMC-UHFFFAOYSA-N
XLogP2.44
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442535
3-(2-hydroxyethylsulfanylmethyl)pyridine-2-carbonitrile
CID 62893759
2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 106993404
3-(2-oxopropyl)pyridine-2-carbonitrile
CID 69171955
2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 104796024
2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62890301
2-[1-(pyridin-2-ylmethyl)cyclopropyl]acetic acid
CID 82403496
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441527
(2R)-2-amino-3-(2-cyano-3-pyridinyl)propanoic acid
CID 127019845
3-(cyclopentylsulfanylmethyl)pyridine-2-carbonitrile
CID 63115074
3-[(4-hydroxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 62894652

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 65444084) is 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid is N#Cc1ncccc1CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is HYFXOWJLKGLUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-7-11-10(2-1-5-15-11)8-18-9-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8-9H2,(H,16,17).
What are the key properties of 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 262.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65444084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).