5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one

C18H24O3S — CID 101257214

IUPAC5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
SMILESCC1(C)COC(=O)OC1C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C18H24O3S/c1-17(2)13-20-16(19)21-15(17)18(11-7-4-8-12-18)22-14-9-5-3-6-10-14/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3
InChIKeyVMKXGCSZDOMGAB-UHFFFAOYSA-N
MW320.45 g/mol
LogP5.04
Rot. Bonds3

About 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one

5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one (PubChem CID 101257214) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
PubChem CID101257214
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
SMILESCC1(C)COC(=O)OC1C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C18H24O3S/c1-17(2)13-20-16(19)21-15(17)18(11-7-4-8-12-18)22-14-9-5-3-6-10-14/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3
InChIKeyVMKXGCSZDOMGAB-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one with MolForge

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Related Compounds

(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
2-(1-Phenylsulfanylcyclohexyl)oxane
CID 21629718
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
CID 11335332
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxolan-2-one
CID 11425929
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxepan-2-one
CID 101257215
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxol-2-one
CID 141356895
Ethyl [2-(4-propylphenyl)sulfanylcyclohexyl] carbonate
CID 141418698
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxepane
CID 142730667
4-Hexyl-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxane
CID 10566781
(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
CID 10590946
(2S,4S,5S)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
CID 10733630
(1S,3R,5R)-1-methyl-3-(1-phenylsulfanylcyclohexyl)-2,7,8-trioxabicyclo[3.2.1]octane
CID 10990834

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one?
The IUPAC name of 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one (CID 101257214) is 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one?
The canonical SMILES for 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one is CC1(C)COC(=O)OC1C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one?
The InChIKey is VMKXGCSZDOMGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-17(2)13-20-16(19)21-15(17)18(11-7-4-8-12-18)22-14-9-5-3-6-10-14/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3.
What are the key properties of 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one?
5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one has a molecular weight of 320.45 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one is sourced from PubChem (CID 101257214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).