3-methyl-1-(methyldisulfanyl)butane

C6H14S2 — CID 534377

IUPAC3-methyl-1-(methyldisulfanyl)butane
SMILESCSSCCC(C)C
InChIInChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3
InChIKeyXTTOMWDBKHINLK-UHFFFAOYSA-N
MW150.31 g/mol
LogP3.04
Rot. Bonds4

About 3-methyl-1-(methyldisulfanyl)butane

3-methyl-1-(methyldisulfanyl)butane (PubChem CID 534377) has the molecular formula C6H14S2 and a molecular weight of 150.31 g/mol. Its IUPAC name is 3-methyl-1-(methyldisulfanyl)butane.

Molecular Properties

Compound Name3-methyl-1-(methyldisulfanyl)butane
PubChem CID534377
Molecular FormulaC6H14S2
Molecular Weight150.31 g/mol
Exact Mass150.05
IUPAC Name3-methyl-1-(methyldisulfanyl)butane
SMILESCSSCCC(C)C
InChIInChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3
InChIKeyXTTOMWDBKHINLK-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(methyldisulfanyl)butane 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 3-methyl-1-(methyldisulfanyl)butane?
The IUPAC name of 3-methyl-1-(methyldisulfanyl)butane (CID 534377) is 3-methyl-1-(methyldisulfanyl)butane.
What is the SMILES notation for 3-methyl-1-(methyldisulfanyl)butane?
The canonical SMILES for 3-methyl-1-(methyldisulfanyl)butane is CSSCCC(C)C.
What is the InChIKey of 3-methyl-1-(methyldisulfanyl)butane?
The InChIKey is XTTOMWDBKHINLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-(methyldisulfanyl)butane?
3-methyl-1-(methyldisulfanyl)butane has a molecular weight of 150.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methyldisulfanyl)butane is sourced from PubChem (CID 534377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).