2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid

C12H14N2O2S — CID 107778906

IUPAC2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid
SMILESCCCCC(Sc1cc(C#N)ccn1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-2-3-4-10(12(15)16)17-11-7-9(8-13)5-6-14-11/h5-7,10H,2-4H2,1H3,(H,15,16)
InChIKeyOJQZIXMKKTUNFD-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.69
Rot. Bonds6

About 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid

2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid (PubChem CID 107778906) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid
PubChem CID107778906
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid
SMILESCCCCC(Sc1cc(C#N)ccn1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-2-3-4-10(12(15)16)17-11-7-9(8-13)5-6-14-11/h5-7,10H,2-4H2,1H3,(H,15,16)
InChIKeyOJQZIXMKKTUNFD-UHFFFAOYSA-N
XLogP2.69
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
CID 97313043
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-pentan-2-ylpropanamide
CID 86997502
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366
2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
CID 66136310
2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 81228307
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 86997503
(2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide
CID 124874127
2-[(4-cyano-2-pyridinyl)amino]butanoic acid
CID 43470148
2-(2-methylbutylsulfanyl)pyridine-4-carbonitrile
CID 103747842
(2R)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 129370764
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
CID 107778903

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid?
The IUPAC name of 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid (CID 107778906) is 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid.
What is the SMILES notation for 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid?
The canonical SMILES for 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid is CCCCC(Sc1cc(C#N)ccn1)C(=O)O.
What is the InChIKey of 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid?
The InChIKey is OJQZIXMKKTUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-3-4-10(12(15)16)17-11-7-9(8-13)5-6-14-11/h5-7,10H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid?
2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid is sourced from PubChem (CID 107778906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).