8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene

C16H20O3S — CID 134971579

IUPAC8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCc1ccc([S@@](=O)CC2=CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H20O3S/c1-13-2-4-15(5-3-13)20(17)12-14-6-8-16(9-7-14)18-10-11-19-16/h2-6H,7-12H2,1H3/t20-/m0/s1
InChIKeyGYFFYXJBOZZNAL-FQEVSTJZSA-N
MW292.40 g/mol
LogP2.96
Rot. Bonds3

About 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene

8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 134971579) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID134971579
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCc1ccc([S@@](=O)CC2=CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H20O3S/c1-13-2-4-15(5-3-13)20(17)12-14-6-8-16(9-7-14)18-10-11-19-16/h2-6H,7-12H2,1H3/t20-/m0/s1
InChIKeyGYFFYXJBOZZNAL-FQEVSTJZSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
CID 134880965
1-[(R)-2-ethoxyethylsulfinyl]-4-methylbenzene
CID 15004745
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-ol
CID 15473194
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxan-2-ol
CID 135060236
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
(2S)-2-ethoxy-5-(4-methylphenyl)sulfinyl-3,4-dihydro-2H-pyran
CID 386663
(1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10780420
(1R,2R,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfinylmethyl]-6,8-dioxabicyclo[3.2.1]octane
CID 101025301
8-[4-(Trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
CID 69192341
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
CID 69194000
Cesium;8-[4-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane;fluoride
CID 158810423

Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene (CID 134971579) is 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene is Cc1ccc([S@@](=O)CC2=CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is GYFFYXJBOZZNAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C16H20O3S/c1-13-2-4-15(5-3-13)20(17)12-14-6-8-16(9-7-14)18-10-11-19-16/h2-6H,7-12H2,1H3/t20-/m0/s1.
What are the key properties of 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene?
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 292.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 134971579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).