1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile

C15H18N2O2S — CID 107671436

IUPAC1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C(=O)c2ccc(O)cc2C)CC1
InChIInChI=1S/C15H18N2O2S/c1-11-9-12(18)3-4-13(11)14(19)17-7-5-15(10-16,20-2)6-8-17/h3-4,9,18H,5-8H2,1-2H3
InChIKeyVTTNNDMRTJEOGG-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.56
Rot. Bonds2

About 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile

1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 107671436) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID107671436
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C(=O)c2ccc(O)cc2C)CC1
InChIInChI=1S/C15H18N2O2S/c1-11-9-12(18)3-4-13(11)14(19)17-7-5-15(10-16,20-2)6-8-17/h3-4,9,18H,5-8H2,1-2H3
InChIKeyVTTNNDMRTJEOGG-UHFFFAOYSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-hydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 107675917
1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 81110700
2-[4-(4-hydroxy-2-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 107671430
8-(4-hydroxy-2-methylbenzoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 77094670
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 106684845
1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 114021231
(4-hydroxy-2-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103863834
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
1-(2-chloro-5-hydroxybenzoyl)-4-methylpiperidine-4-carbonitrile
CID 107160760
(3-amino-3-methylazetidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107673339
(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672985

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile (CID 107671436) is 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile is CSC1(C#N)CCN(C(=O)c2ccc(O)cc2C)CC1.
What is the InChIKey of 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is VTTNNDMRTJEOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-9-12(18)3-4-13(11)14(19)17-7-5-15(10-16,20-2)6-8-17/h3-4,9,18H,5-8H2,1-2H3.
What are the key properties of 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile?
1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 290.39 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 107671436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).