3-methyl-1-(3-methylbutyltrisulfanyl)butane

C10H22S3 — CID 15667721

IUPAC3-methyl-1-(3-methylbutyltrisulfanyl)butane
SMILESCC(C)CCSSSCCC(C)C
InChIInChI=1S/C10H22S3/c1-9(2)5-7-11-13-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyJTXFQKUKJPXFNH-UHFFFAOYSA-N
MW238.49 g/mol
LogP5.11
Rot. Bonds8

About 3-methyl-1-(3-methylbutyltrisulfanyl)butane

3-methyl-1-(3-methylbutyltrisulfanyl)butane (PubChem CID 15667721) has the molecular formula C10H22S3 and a molecular weight of 238.49 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutyltrisulfanyl)butane.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutyltrisulfanyl)butane
PubChem CID15667721
Molecular FormulaC10H22S3
Molecular Weight238.49 g/mol
Exact Mass238.09
IUPAC Name3-methyl-1-(3-methylbutyltrisulfanyl)butane
SMILESCC(C)CCSSSCCC(C)C
InChIInChI=1S/C10H22S3/c1-9(2)5-7-11-13-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyJTXFQKUKJPXFNH-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(3-methylbutyltrisulfanyl)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-(3-methylbutyltrisulfanyl)butane?
The IUPAC name of 3-methyl-1-(3-methylbutyltrisulfanyl)butane (CID 15667721) is 3-methyl-1-(3-methylbutyltrisulfanyl)butane.
What is the SMILES notation for 3-methyl-1-(3-methylbutyltrisulfanyl)butane?
The canonical SMILES for 3-methyl-1-(3-methylbutyltrisulfanyl)butane is CC(C)CCSSSCCC(C)C.
What is the InChIKey of 3-methyl-1-(3-methylbutyltrisulfanyl)butane?
The InChIKey is JTXFQKUKJPXFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S3/c1-9(2)5-7-11-13-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-methyl-1-(3-methylbutyltrisulfanyl)butane?
3-methyl-1-(3-methylbutyltrisulfanyl)butane has a molecular weight of 238.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbutyltrisulfanyl)butane is sourced from PubChem (CID 15667721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).