2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane

C12H26S4 — CID 163192316

IUPAC2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane
SMILESCCCC(CSSCC(CCC)SC)SC
InChIInChI=1S/C12H26S4/c1-5-7-11(13-3)9-15-16-10-12(14-4)8-6-2/h11-12H,5-10H2,1-4H3
InChIKeyONORNQBQUKWUNI-UHFFFAOYSA-N
MW298.61 g/mol
LogP5.43
Rot. Bonds11

About 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane

2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane (PubChem CID 163192316) has the molecular formula C12H26S4 and a molecular weight of 298.61 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane.

Molecular Properties

Compound Name2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane
PubChem CID163192316
Molecular FormulaC12H26S4
Molecular Weight298.61 g/mol
Exact Mass298.09
IUPAC Name2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane
SMILESCCCC(CSSCC(CCC)SC)SC
InChIInChI=1S/C12H26S4/c1-5-7-11(13-3)9-15-16-10-12(14-4)8-6-2/h11-12H,5-10H2,1-4H3
InChIKeyONORNQBQUKWUNI-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane 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 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane?
The IUPAC name of 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane (CID 163192316) is 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane.
What is the SMILES notation for 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane?
The canonical SMILES for 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane is CCCC(CSSCC(CCC)SC)SC.
What is the InChIKey of 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane?
The InChIKey is ONORNQBQUKWUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S4/c1-5-7-11(13-3)9-15-16-10-12(14-4)8-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane?
2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane has a molecular weight of 298.61 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(2-methylsulfanylpentyldisulfanyl)pentane is sourced from PubChem (CID 163192316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).