4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene

C12H24S2 — CID 134986735

IUPAC4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene
SMILESC=C(C)C(C)(C)C(CC)(SC)SCC
InChIInChI=1S/C12H24S2/c1-8-12(13-7,14-9-2)11(5,6)10(3)4/h3,8-9H2,1-2,4-7H3
InChIKeyCAIOCOCXODZUET-UHFFFAOYSA-N
MW232.46 g/mol
LogP4.81
Rot. Bonds6

About 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene

4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene (PubChem CID 134986735) has the molecular formula C12H24S2 and a molecular weight of 232.46 g/mol. Its IUPAC name is 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene.

Molecular Properties

Compound Name4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene
PubChem CID134986735
Molecular FormulaC12H24S2
Molecular Weight232.46 g/mol
Exact Mass232.13
IUPAC Name4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene
SMILESC=C(C)C(C)(C)C(CC)(SC)SCC
InChIInChI=1S/C12H24S2/c1-8-12(13-7,14-9-2)11(5,6)10(3)4/h3,8-9H2,1-2,4-7H3
InChIKeyCAIOCOCXODZUET-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene 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 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene?
The IUPAC name of 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene (CID 134986735) is 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene.
What is the SMILES notation for 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene?
The canonical SMILES for 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene is C=C(C)C(C)(C)C(CC)(SC)SCC.
What is the InChIKey of 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene?
The InChIKey is CAIOCOCXODZUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S2/c1-8-12(13-7,14-9-2)11(5,6)10(3)4/h3,8-9H2,1-2,4-7H3.
What are the key properties of 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene?
4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene has a molecular weight of 232.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene is sourced from PubChem (CID 134986735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).