4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one

C12H20O2S — CID 165497206

IUPAC4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one
SMILESCC1CCC(=O)CC1SC1CCOCC1
InChIInChI=1S/C12H20O2S/c1-9-2-3-10(13)8-12(9)15-11-4-6-14-7-5-11/h9,11-12H,2-8H2,1H3
InChIKeyJYCXLDVVWHHUTO-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.66
Rot. Bonds2

About 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one

4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one (PubChem CID 165497206) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one
PubChem CID165497206
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one
SMILESCC1CCC(=O)CC1SC1CCOCC1
InChIInChI=1S/C12H20O2S/c1-9-2-3-10(13)8-12(9)15-11-4-6-14-7-5-11/h9,11-12H,2-8H2,1H3
InChIKeyJYCXLDVVWHHUTO-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethylcyclohexan-1-one;ethane
CID 142187716
3-cyclopropylsulfanylcyclopentan-1-one
CID 58370066
3-(oxetan-3-ylsulfanyl)cyclopentan-1-one
CID 79326195
4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one
CID 165497200
3-(oxane-4-carbonyl)cyclopentan-1-one
CID 79639903
ethane;3-methylcyclopentan-1-one
CID 142926670
tert-butyl N-(4-methylcyclohexyl)-N-(oxan-4-yl)carbamate
CID 155630413
N-methyl-2-(oxan-4-ylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64627349
4-(oxan-4-ylsulfanyl)pyrrolidin-3-ol
CID 63704237
tert-butyl 2-(oxan-4-ylsulfanyl)propanoate
CID 66338662
4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine
CID 64625572
(3S)-3-trimethylsilylcyclopentan-1-one
CID 14001619

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one?
The IUPAC name of 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one (CID 165497206) is 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one is CC1CCC(=O)CC1SC1CCOCC1.
What is the InChIKey of 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one?
The InChIKey is JYCXLDVVWHHUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9-2-3-10(13)8-12(9)15-11-4-6-14-7-5-11/h9,11-12H,2-8H2,1H3.
What are the key properties of 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one?
4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one has a molecular weight of 228.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxan-4-ylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 165497206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).