1-butylsulfanyl-3,5,5-trimethylhexane

C13H28S — CID 19076983

IUPAC1-butylsulfanyl-3,5,5-trimethylhexane
SMILESCCCCSCCC(C)CC(C)(C)C
InChIInChI=1S/C13H28S/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3
InChIKeyMZPCARFILIXYPE-UHFFFAOYSA-N
MW216.43 g/mol
LogP4.98
Rot. Bonds7

About 1-butylsulfanyl-3,5,5-trimethylhexane

1-butylsulfanyl-3,5,5-trimethylhexane (PubChem CID 19076983) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 1-butylsulfanyl-3,5,5-trimethylhexane.

Molecular Properties

Compound Name1-butylsulfanyl-3,5,5-trimethylhexane
PubChem CID19076983
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name1-butylsulfanyl-3,5,5-trimethylhexane
SMILESCCCCSCCC(C)CC(C)(C)C
InChIInChI=1S/C13H28S/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3
InChIKeyMZPCARFILIXYPE-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.43
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butylsulfanyl-3,5,5-trimethylhexane 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

2H-Thiopyran, 4-(1,1-dimethylethyl)tetrahydro-
CID 423307
2,3-Ditert-butylthiirane
CID 20734861
2,4,4-Trimethylthiane
CID 21720055
3,3,5-Trimethylthiane
CID 21720059
2,2,4-Trimethylthiane
CID 21720163
Isoamyl methyl sulfide
CID 53662157
Tetramethylthiane
CID 54205534
2-Methyl-5-thiaundecane
CID 85719753
1-Thiacycloheptane, 3,3,6,6-tetramethyl-
CID 143059
3-((Ethylthio)methyl)heptane
CID 3018181
2-Ethylthio-2,4,4-trimethylpentane
CID 6420693
2-Tert-butylthiolane
CID 13702223

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-3,5,5-trimethylhexane?
The IUPAC name of 1-butylsulfanyl-3,5,5-trimethylhexane (CID 19076983) is 1-butylsulfanyl-3,5,5-trimethylhexane.
What is the SMILES notation for 1-butylsulfanyl-3,5,5-trimethylhexane?
The canonical SMILES for 1-butylsulfanyl-3,5,5-trimethylhexane is CCCCSCCC(C)CC(C)(C)C.
What is the InChIKey of 1-butylsulfanyl-3,5,5-trimethylhexane?
The InChIKey is MZPCARFILIXYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 1-butylsulfanyl-3,5,5-trimethylhexane?
1-butylsulfanyl-3,5,5-trimethylhexane has a molecular weight of 216.43 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3,5,5-trimethylhexane is sourced from PubChem (CID 19076983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).