4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane

C16H30S — CID 144798152

IUPAC4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane
SMILESC=CC(C)(C)SC(=C)C(C)(CCC)CCCC
InChIInChI=1S/C16H30S/c1-8-11-13-16(7,12-9-2)14(4)17-15(5,6)10-3/h10H,3-4,8-9,11-13H2,1-2,5-7H3
InChIKeyCDYJRLDMGDBRFQ-UHFFFAOYSA-N
MW254.48 g/mol
LogP6.19
Rot. Bonds9

About 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane

4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane (PubChem CID 144798152) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane.

Molecular Properties

Compound Name4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane
PubChem CID144798152
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane
SMILESC=CC(C)(C)SC(=C)C(C)(CCC)CCCC
InChIInChI=1S/C16H30S/c1-8-11-13-16(7,12-9-2)14(4)17-15(5,6)10-3/h10H,3-4,8-9,11-13H2,1-2,5-7H3
InChIKeyCDYJRLDMGDBRFQ-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane 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-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane?
The IUPAC name of 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane (CID 144798152) is 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane.
What is the SMILES notation for 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane?
The canonical SMILES for 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane is C=CC(C)(C)SC(=C)C(C)(CCC)CCCC.
What is the InChIKey of 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane?
The InChIKey is CDYJRLDMGDBRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S/c1-8-11-13-16(7,12-9-2)14(4)17-15(5,6)10-3/h10H,3-4,8-9,11-13H2,1-2,5-7H3.
What are the key properties of 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane?
4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane has a molecular weight of 254.48 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[1-(2-methylbut-3-en-2-ylsulfanyl)ethenyl]octane is sourced from PubChem (CID 144798152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).