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

C10H18S — CID 59954536

IUPAC(3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene
SMILESCS[C@@H]1C=C(C)C[C@H](C)[C@H]1C
InChIInChI=1S/C10H18S/c1-7-5-8(2)9(3)10(6-7)11-4/h6,8-10H,5H2,1-4H3/t8-,9+,10+/m0/s1
InChIKeyMNIWYKGRNPLNPN-IVZWLZJFSA-N
MW170.32 g/mol
LogP3.34
Rot. Bonds1

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

(3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene (PubChem CID 59954536) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene.

Molecular Properties

Compound Name(3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene
PubChem CID59954536
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name(3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene
SMILESCS[C@@H]1C=C(C)C[C@H](C)[C@H]1C
InChIInChI=1S/C10H18S/c1-7-5-8(2)9(3)10(6-7)11-4/h6,8-10H,5H2,1-4H3/t8-,9+,10+/m0/s1
InChIKeyMNIWYKGRNPLNPN-IVZWLZJFSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene?
The IUPAC name of (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene (CID 59954536) is (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene.
What is the SMILES notation for (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene?
The canonical SMILES for (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene is CS[C@@H]1C=C(C)C[C@H](C)[C@H]1C.
What is the InChIKey of (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene?
The InChIKey is MNIWYKGRNPLNPN-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H18S/c1-7-5-8(2)9(3)10(6-7)11-4/h6,8-10H,5H2,1-4H3/t8-,9+,10+/m0/s1.
What are the key properties of (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene?
(3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene has a molecular weight of 170.32 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1,4,5-trimethyl-3-methylsulfanylcyclohexene is sourced from PubChem (CID 59954536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).