4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one

C12H15NOS — CID 165497200

IUPAC4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one
SMILESCC1CCC(=O)CC1Sc1ccccn1
InChIInChI=1S/C12H15NOS/c1-9-5-6-10(14)8-11(9)15-12-4-2-3-7-13-12/h2-4,7,9,11H,5-6,8H2,1H3
InChIKeyKPWUNYGEFJVJGQ-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.93
Rot. Bonds2

About 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one

4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one (PubChem CID 165497200) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one
PubChem CID165497200
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one
SMILESCC1CCC(=O)CC1Sc1ccccn1
InChIInChI=1S/C12H15NOS/c1-9-5-6-10(14)8-11(9)15-12-4-2-3-7-13-12/h2-4,7,9,11H,5-6,8H2,1H3
InChIKeyKPWUNYGEFJVJGQ-UHFFFAOYSA-N
XLogP2.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-pyridin-2-ylsulfanylcyclohexan-1-ol
CID 13434052
2-[(2-methylcyclohexyl)disulfanyl]pyridine
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(3R)-3-pyridin-2-ylcyclopentan-1-one
CID 39235685
3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 10966784
2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]sulfanyl]pyridine
CID 10998160
2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine
CID 155292873
N-ethyl-4-methyl-2-pyridin-2-ylsulfanylcyclohexan-1-amine
CID 64650286
N-ethyl-2-pyridin-2-ylsulfanylcyclohexan-1-amine
CID 64649496
4-pyridin-2-ylsulfanylpyrrolidin-3-ol
CID 63703170
1-(2-methyl-5-oxocyclohexyl)pyrimidin-2-one
CID 165499291
4-pyridin-2-ylcyclohexan-1-one
CID 21187660
N-tert-butyl-2-methyl-4-oxo-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 91662409

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one?
The IUPAC name of 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one (CID 165497200) is 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one.
What is the SMILES notation for 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one?
The canonical SMILES for 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one is CC1CCC(=O)CC1Sc1ccccn1.
What is the InChIKey of 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one?
The InChIKey is KPWUNYGEFJVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9-5-6-10(14)8-11(9)15-12-4-2-3-7-13-12/h2-4,7,9,11H,5-6,8H2,1H3.
What are the key properties of 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one?
4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one has a molecular weight of 221.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one is sourced from PubChem (CID 165497200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).