(3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene

C10H18OS — CID 59954466

IUPAC(3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene
SMILESCC1=C[C@H](C)[C@@H](C)[C@H](S(C)=O)C1
InChIInChI=1S/C10H18OS/c1-7-5-8(2)9(3)10(6-7)12(4)11/h5,8-10H,6H2,1-4H3/t8-,9+,10+,12?/m0/s1
InChIKeyGYQPRDPDVXBVOS-BCGUWXCSSA-N
MW186.32 g/mol
LogP2.36
Rot. Bonds1

About (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene

(3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene (PubChem CID 59954466) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene.

Molecular Properties

Compound Name(3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene
PubChem CID59954466
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene
SMILESCC1=C[C@H](C)[C@@H](C)[C@H](S(C)=O)C1
InChIInChI=1S/C10H18OS/c1-7-5-8(2)9(3)10(6-7)12(4)11/h5,8-10H,6H2,1-4H3/t8-,9+,10+,12?/m0/s1
InChIKeyGYQPRDPDVXBVOS-BCGUWXCSSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-2-(4-methylcyclohex-3-en-1-yl)thiirane
CID 20270579
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
Sodium p-menth-1-ene-7-sulfonate
CID 23709790
1-Isopropyl-4-methyl-3,4-bis(methylthio)-1-cyclohexene
CID 375769
1-Methylsulfinylmethyl-2-methylenecyclohexane
CID 15525559
4,7-Di(methylthio)menth-1-ene
CID 129882097
Cyclohexene, 1-methyl-4-[1-methyl-1,2-bis-(methylthio)ethyl]
CID 524121
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
(1S,3S,4R)-3-(2-methylprop-1-enyl)-2lambda4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
CID 102096401
1-methanesulfonyl-4-(R)-methyl-8-methylnon-7-ene
CID 22861489
1-methanesulfonyl-4-(S)-methyl-8-methylnon-7-ene
CID 22861490
2,6-Dimethyl-9-methylsulfonylnon-2-ene
CID 23295901

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene?
The IUPAC name of (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene (CID 59954466) is (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene.
What is the SMILES notation for (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene?
The canonical SMILES for (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene is CC1=C[C@H](C)[C@@H](C)[C@H](S(C)=O)C1.
What is the InChIKey of (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene?
The InChIKey is GYQPRDPDVXBVOS-BCGUWXCSSA-N. The full InChI is InChI=1S/C10H18OS/c1-7-5-8(2)9(3)10(6-7)12(4)11/h5,8-10H,6H2,1-4H3/t8-,9+,10+,12?/m0/s1.
What are the key properties of (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene?
(3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene has a molecular weight of 186.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,3,4-trimethyl-5-methylsulfinylcyclohexene is sourced from PubChem (CID 59954466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).