(2,4,4-trimethylpentan-2-yldisulfanyl)benzene

C14H22S2 — CID 140997209

IUPAC(2,4,4-trimethylpentan-2-yldisulfanyl)benzene
SMILESCC(C)(C)CC(C)(C)SSc1ccccc1
InChIInChI=1S/C14H22S2/c1-13(2,3)11-14(4,5)16-15-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3
InChIKeyKGWDQBUBVVAQQZ-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.64
Rot. Bonds4

About (2,4,4-trimethylpentan-2-yldisulfanyl)benzene

(2,4,4-trimethylpentan-2-yldisulfanyl)benzene (PubChem CID 140997209) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is (2,4,4-trimethylpentan-2-yldisulfanyl)benzene.

Molecular Properties

Compound Name(2,4,4-trimethylpentan-2-yldisulfanyl)benzene
PubChem CID140997209
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name(2,4,4-trimethylpentan-2-yldisulfanyl)benzene
SMILESCC(C)(C)CC(C)(C)SSc1ccccc1
InChIInChI=1S/C14H22S2/c1-13(2,3)11-14(4,5)16-15-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3
InChIKeyKGWDQBUBVVAQQZ-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,4,4-trimethylpentan-2-yldisulfanyl)benzene 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 (2,4,4-trimethylpentan-2-yldisulfanyl)benzene?
The IUPAC name of (2,4,4-trimethylpentan-2-yldisulfanyl)benzene (CID 140997209) is (2,4,4-trimethylpentan-2-yldisulfanyl)benzene.
What is the SMILES notation for (2,4,4-trimethylpentan-2-yldisulfanyl)benzene?
The canonical SMILES for (2,4,4-trimethylpentan-2-yldisulfanyl)benzene is CC(C)(C)CC(C)(C)SSc1ccccc1.
What is the InChIKey of (2,4,4-trimethylpentan-2-yldisulfanyl)benzene?
The InChIKey is KGWDQBUBVVAQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-13(2,3)11-14(4,5)16-15-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3.
What are the key properties of (2,4,4-trimethylpentan-2-yldisulfanyl)benzene?
(2,4,4-trimethylpentan-2-yldisulfanyl)benzene has a molecular weight of 254.46 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethylpentan-2-yldisulfanyl)benzene is sourced from PubChem (CID 140997209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).