2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene

C17H22OS — CID 13171790

IUPAC2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
SMILESCC1(C)OC2(C=C1Sc1ccccc1)CCCCC2
InChIInChI=1S/C17H22OS/c1-16(2)15(19-14-9-5-3-6-10-14)13-17(18-16)11-7-4-8-12-17/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3
InChIKeyMUXDTGCHMYAVOX-UHFFFAOYSA-N
MW274.43 g/mol
LogP5.17
Rot. Bonds2

About 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene

2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene (PubChem CID 13171790) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
PubChem CID13171790
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
SMILESCC1(C)OC2(C=C1Sc1ccccc1)CCCCC2
InChIInChI=1S/C17H22OS/c1-16(2)15(19-14-9-5-3-6-10-14)13-17(18-16)11-7-4-8-12-17/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3
InChIKeyMUXDTGCHMYAVOX-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
1-(1-Methoxycyclohexyl)ethenylsulfanylbenzene
CID 11673221
(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12024161
(2E)-1-butyl-2-[(1-phenylsulfanylcyclopropyl)methylidene]cyclohexan-1-ol
CID 12692984
1-[3-Methyl-1-(phenylsulfanyl)buta-1,2-dien-1-yl]cyclohexan-1-ol
CID 13171782
2,2,5,5-Tetramethyl-3-phenylsulfanylfuran
CID 13171787
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171788
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene
CID 13171789
14-Phenylsulfanyl-7-oxadispiro[5.1.58.26]pentadec-14-ene
CID 13171791
14-Phenylsulfanyl-6-oxadispiro[4.1.57.25]tetradec-13-ene
CID 13171792
2,2,5,5-Tetramethyl-3,4-bis(phenylsulfanyl)furan
CID 13171794
Chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury
CID 13171795

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene?
The IUPAC name of 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene (CID 13171790) is 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene.
What is the SMILES notation for 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene?
The canonical SMILES for 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene is CC1(C)OC2(C=C1Sc1ccccc1)CCCCC2.
What is the InChIKey of 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene?
The InChIKey is MUXDTGCHMYAVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c1-16(2)15(19-14-9-5-3-6-10-14)13-17(18-16)11-7-4-8-12-17/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene?
2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene has a molecular weight of 274.43 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene is sourced from PubChem (CID 13171790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).