2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene

C16H20OS — CID 13171789

IUPAC2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene
SMILESCC1(C)C=C(Sc2ccccc2)C2(CCCC2)O1
InChIInChI=1S/C16H20OS/c1-15(2)12-14(16(17-15)10-6-7-11-16)18-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyHWVAHHCXDPKICS-UHFFFAOYSA-N
MW260.40 g/mol
LogP4.78
Rot. Bonds2

About 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene

2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene (PubChem CID 13171789) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene
PubChem CID13171789
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene
SMILESCC1(C)C=C(Sc2ccccc2)C2(CCCC2)O1
InChIInChI=1S/C16H20OS/c1-15(2)12-14(16(17-15)10-6-7-11-16)18-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyHWVAHHCXDPKICS-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Phenylthio)-1-oxaspiro[4.4]non-3-en-2-one
CID 586337
1-(1-Phenylsulfanylethenyl)cyclopentan-1-ol
CID 15668801
1-(1-Methoxycyclohexyl)ethenylsulfanylbenzene
CID 11673221
(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12024161
1-(3-Methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclopentan-1-ol
CID 13171783
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-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171790
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-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene?
The IUPAC name of 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene (CID 13171789) is 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene.
What is the SMILES notation for 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene?
The canonical SMILES for 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene is CC1(C)C=C(Sc2ccccc2)C2(CCCC2)O1.
What is the InChIKey of 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene?
The InChIKey is HWVAHHCXDPKICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c1-15(2)12-14(16(17-15)10-6-7-11-16)18-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene?
2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene has a molecular weight of 260.40 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene is sourced from PubChem (CID 13171789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).