5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one

C15H18O3S — CID 11231272

IUPAC5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one
SMILESO=C1OCC(Sc2ccccc2)C2(CCCCC2)O1
InChIInChI=1S/C15H18O3S/c16-14-17-11-13(19-12-7-3-1-4-8-12)15(18-14)9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyAPTOBSQWYHWOHC-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.02
Rot. Bonds2

About 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one

5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one (PubChem CID 11231272) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one
PubChem CID11231272
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one
SMILESO=C1OCC(Sc2ccccc2)C2(CCCCC2)O1
InChIInChI=1S/C15H18O3S/c16-14-17-11-13(19-12-7-3-1-4-8-12)15(18-14)9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyAPTOBSQWYHWOHC-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
4-Phenylsulfanyl-1-oxaspiro[4.5]decane
CID 11482046
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
CID 11335332
4-(1-Phenylsulfanylcyclohexyl)-1,3-dioxolan-2-one
CID 11425929
5,5-Dimethyl-4-(1-phenylsulfanylcyclohexyl)-1,3-dioxan-2-one
CID 101257214
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-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
(1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]
CID 10662453

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one?
The IUPAC name of 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one (CID 11231272) is 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one.
What is the SMILES notation for 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one?
The canonical SMILES for 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one is O=C1OCC(Sc2ccccc2)C2(CCCCC2)O1.
What is the InChIKey of 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one?
The InChIKey is APTOBSQWYHWOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c16-14-17-11-13(19-12-7-3-1-4-8-12)15(18-14)9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one?
5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one has a molecular weight of 278.37 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-1,3-dioxaspiro[5.5]undecan-2-one is sourced from PubChem (CID 11231272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).