2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid

C16H20N2O2S — CID 115462352

IUPAC2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid
SMILESCSC1(C#N)CCN(Cc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H20N2O2S/c1-21-16(12-17)6-8-18(9-7-16)11-14-5-3-2-4-13(14)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
InChIKeyGLIKMBZXUFBXMU-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.53
Rot. Bonds5

About 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid

2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid (PubChem CID 115462352) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid
PubChem CID115462352
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid
SMILESCSC1(C#N)CCN(Cc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H20N2O2S/c1-21-16(12-17)6-8-18(9-7-16)11-14-5-3-2-4-13(14)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
InChIKeyGLIKMBZXUFBXMU-UHFFFAOYSA-N
XLogP2.53
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 107160855
2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 113314657
1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 104792132
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
1-[(3,5-difluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 105403433
2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 115462730
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 113314722
2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55691045
1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 106684845
2-[2-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]acetic acid
CID 81318118
4-hydroxy-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 56880244

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid (CID 115462352) is 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid is CSC1(C#N)CCN(Cc2ccccc2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is GLIKMBZXUFBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-21-16(12-17)6-8-18(9-7-16)11-14-5-3-2-4-13(14)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20).
What are the key properties of 2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid?
2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 304.41 g/mol, XLogP of 2.53, 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-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 115462352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).