3-(11,11-dimethyldodecyl)dithiolane

C17H34S2 — CID 59717736

IUPAC3-(11,11-dimethyldodecyl)dithiolane
SMILESCC(C)(C)CCCCCCCCCCC1CCSS1
InChIInChI=1S/C17H34S2/c1-17(2,3)14-11-9-7-5-4-6-8-10-12-16-13-15-18-19-16/h16H,4-15H2,1-3H3
InChIKeyLSNYGLQYZFCQTQ-UHFFFAOYSA-N
MW302.59 g/mol
LogP7.09
Rot. Bonds10

About 3-(11,11-dimethyldodecyl)dithiolane

3-(11,11-dimethyldodecyl)dithiolane (PubChem CID 59717736) has the molecular formula C17H34S2 and a molecular weight of 302.59 g/mol. Its IUPAC name is 3-(11,11-dimethyldodecyl)dithiolane.

Molecular Properties

Compound Name3-(11,11-dimethyldodecyl)dithiolane
PubChem CID59717736
Molecular FormulaC17H34S2
Molecular Weight302.59 g/mol
Exact Mass302.21
IUPAC Name3-(11,11-dimethyldodecyl)dithiolane
SMILESCC(C)(C)CCCCCCCCCCC1CCSS1
InChIInChI=1S/C17H34S2/c1-17(2,3)14-11-9-7-5-4-6-8-10-12-16-13-15-18-19-16/h16H,4-15H2,1-3H3
InChIKeyLSNYGLQYZFCQTQ-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.59
LogP ≤ 57.09
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-(11,11-dimethyldodecyl)dithiolane 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-(11,11-dimethyldodecyl)dithiolane?
The IUPAC name of 3-(11,11-dimethyldodecyl)dithiolane (CID 59717736) is 3-(11,11-dimethyldodecyl)dithiolane.
What is the SMILES notation for 3-(11,11-dimethyldodecyl)dithiolane?
The canonical SMILES for 3-(11,11-dimethyldodecyl)dithiolane is CC(C)(C)CCCCCCCCCCC1CCSS1.
What is the InChIKey of 3-(11,11-dimethyldodecyl)dithiolane?
The InChIKey is LSNYGLQYZFCQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34S2/c1-17(2,3)14-11-9-7-5-4-6-8-10-12-16-13-15-18-19-16/h16H,4-15H2,1-3H3.
What are the key properties of 3-(11,11-dimethyldodecyl)dithiolane?
3-(11,11-dimethyldodecyl)dithiolane has a molecular weight of 302.59 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11,11-dimethyldodecyl)dithiolane is sourced from PubChem (CID 59717736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).