6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one

C15H18O3S — CID 14616956

IUPAC6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
SMILESO=C1CCCC2(OCCO2)C1CSc1ccccc1
InChIInChI=1S/C15H18O3S/c16-14-7-4-8-15(17-9-10-18-15)13(14)11-19-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyRGHBELIRMQZMNF-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.89
Rot. Bonds3

About 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one

6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one (PubChem CID 14616956) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
PubChem CID14616956
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
SMILESO=C1CCCC2(OCCO2)C1CSc1ccccc1
InChIInChI=1S/C15H18O3S/c16-14-7-4-8-15(17-9-10-18-15)13(14)11-19-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyRGHBELIRMQZMNF-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
8-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 167321807
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylsulfanylcyclohexan-1-one
CID 10065605
6-(Phenylselanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 10471534
Ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate
CID 10588674
(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one
CID 10732260
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 10740537

Frequently Asked Questions

What is the IUPAC name of 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one?
The IUPAC name of 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one (CID 14616956) is 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one.
What is the SMILES notation for 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one?
The canonical SMILES for 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one is O=C1CCCC2(OCCO2)C1CSc1ccccc1.
What is the InChIKey of 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one?
The InChIKey is RGHBELIRMQZMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c16-14-7-4-8-15(17-9-10-18-15)13(14)11-19-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one?
6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one has a molecular weight of 278.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one is sourced from PubChem (CID 14616956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).