(5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene

C16H20O3S — CID 139057481

IUPAC(5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene
SMILESCC1=C([S@@](=O)c2ccc(C)cc2)CC[C@]2(CCCO2)O1
InChIInChI=1S/C16H20O3S/c1-12-4-6-14(7-5-12)20(17)15-8-10-16(19-13(15)2)9-3-11-18-16/h4-7H,3,8-11H2,1-2H3/t16-,20-/m0/s1
InChIKeyDRDUUGYJAVDRSL-JXFKEZNVSA-N
MW292.40 g/mol
LogP3.65
Rot. Bonds2

About (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene

(5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene (PubChem CID 139057481) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name(5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene
PubChem CID139057481
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene
SMILESCC1=C([S@@](=O)c2ccc(C)cc2)CC[C@]2(CCCO2)O1
InChIInChI=1S/C16H20O3S/c1-12-4-6-14(7-5-12)20(17)15-8-10-16(19-13(15)2)9-3-11-18-16/h4-7H,3,8-11H2,1-2H3/t16-,20-/m0/s1
InChIKeyDRDUUGYJAVDRSL-JXFKEZNVSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(Cyclohexen-1-ylmethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842671
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-ol
CID 15473194
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
(2S)-2-ethoxy-5-(4-methylphenyl)sulfinyl-3,4-dihydro-2H-pyran
CID 386663
2-Methyl-3-((4-methylphenyl)sulfinyl)-1,7-dioxaspiro[5.5]undec-2-ene
CID 386664
8-[Chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 11131224
2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane
CID 11347324
(4R,5S)-4-ethyl-2,2-dimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 101757726
5-Benzyl-4-(4-methylphenyl)sulfonyl-2,3-dihydrofuran
CID 134930332
(2R,5R)-2-methyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolane
CID 134931204
2-ethylsulfanyl-6-methyl-5-(4-methylphenyl)sulfinyl-3,4-dihydro-2H-pyran
CID 134932017
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579

Frequently Asked Questions

What is the IUPAC name of (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene (CID 139057481) is (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene is CC1=C([S@@](=O)c2ccc(C)cc2)CC[C@]2(CCCO2)O1.
What is the InChIKey of (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene?
The InChIKey is DRDUUGYJAVDRSL-JXFKEZNVSA-N. The full InChI is InChI=1S/C16H20O3S/c1-12-4-6-14(7-5-12)20(17)15-8-10-16(19-13(15)2)9-3-11-18-16/h4-7H,3,8-11H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene?
(5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene has a molecular weight of 292.40 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 139057481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).