8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene

C15H18O2S — CID 91611005

IUPAC8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCSc1cccc(C2=CCC3(CC2)OCCO3)c1
InChIInChI=1S/C15H18O2S/c1-18-14-4-2-3-13(11-14)12-5-7-15(8-6-12)16-9-10-17-15/h2-5,11H,6-10H2,1H3
InChIKeyCYKSTJUTDPNLKR-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.72
Rot. Bonds2

About 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene

8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 91611005) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID91611005
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCSc1cccc(C2=CCC3(CC2)OCCO3)c1
InChIInChI=1S/C15H18O2S/c1-18-14-4-2-3-13(11-14)12-5-7-15(8-6-12)16-9-10-17-15/h2-5,11H,6-10H2,1H3
InChIKeyCYKSTJUTDPNLKR-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
8-(3-(Trifluoromethyl)phenylthio)-1,4-dioxaspiro[4.5]decane
CID 67054767
[3-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-5-fluorophenyl]-trifluoro-lambda4-sulfane
CID 142868081
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
CID 134876254
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
2-(4-Fluoro-3-(methylthio)phenyl)-2-methyl-1,3-dioxolane
CID 171367712
(10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5927952
(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane
CID 11186293
17'-Phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]
CID 11211816
8-[(4-Methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 86052722
8-[Deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 102573495

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene (CID 91611005) is 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene is CSc1cccc(C2=CCC3(CC2)OCCO3)c1.
What is the InChIKey of 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is CYKSTJUTDPNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-18-14-4-2-3-13(11-14)12-5-7-15(8-6-12)16-9-10-17-15/h2-5,11H,6-10H2,1H3.
What are the key properties of 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene?
8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 262.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 91611005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).