3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one

C16H18O2S — CID 11460026

IUPAC3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(Sc2ccccc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C16H18O2S/c1-12-14(19-13-8-4-2-5-9-13)16(18-15(12)17)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyZSRSOHRVOLILLY-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.31
Rot. Bonds2

About 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one

3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 11460026) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID11460026
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(Sc2ccccc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C16H18O2S/c1-12-14(19-13-8-4-2-5-9-13)16(18-15(12)17)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyZSRSOHRVOLILLY-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-Hydroxy-9-(o-tolylsulfanyl)-11-oxaspiro[5.5]undec-8-en-10-one
CID 54718212
9-(2-Ethylphenyl)sulfanyl-8-hydroxy-11-oxaspiro[5.5]undec-8-en-10-one
CID 54718213
4-hydroxy-2-phenethyl-5-phenylsulfanyl-2-propyl-3H-pyran-6-one
CID 54718219
8-Hydroxy-9-phenylsulfanyl-11-oxaspiro[5.5]undec-8-en-10-one
CID 54718211
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
4-(Phenylthio)-1-oxaspiro[4.4]non-3-en-2-one
CID 586337
methyl (Z)-3-phenyl-2-phenylsulfanylprop-2-enoate
CID 12256077
methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate
CID 13109455
methyl (Z)-4-phenyl-3-phenylsulfanylbut-2-enoate
CID 15472952
5,5-Dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one
CID 10561683
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171788
2,2-Dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171790

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one (CID 11460026) is 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(Sc2ccccc2)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is ZSRSOHRVOLILLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-12-14(19-13-8-4-2-5-9-13)16(18-15(12)17)10-6-3-7-11-16/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one?
3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 274.38 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 11460026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).