2,2-di(pentadecyl)propane-1,3-dithiol

C33H68S2 — CID 100965464

IUPAC2,2-di(pentadecyl)propane-1,3-dithiol
SMILESCCCCCCCCCCCCCCCC(CS)(CS)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H68S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(31-34,32-35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-32H2,1-2H3
InChIKeyGQSVEFGNYCTCIJ-UHFFFAOYSA-N
MW529.04 g/mol
LogP12.80
Rot. Bonds30

About 2,2-di(pentadecyl)propane-1,3-dithiol

2,2-di(pentadecyl)propane-1,3-dithiol (PubChem CID 100965464) has the molecular formula C33H68S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2,2-di(pentadecyl)propane-1,3-dithiol.

Molecular Properties

Compound Name2,2-di(pentadecyl)propane-1,3-dithiol
PubChem CID100965464
Molecular FormulaC33H68S2
Molecular Weight529.04 g/mol
Exact Mass528.48
IUPAC Name2,2-di(pentadecyl)propane-1,3-dithiol
SMILESCCCCCCCCCCCCCCCC(CS)(CS)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H68S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(31-34,32-35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-32H2,1-2H3
InChIKeyGQSVEFGNYCTCIJ-UHFFFAOYSA-N
XLogP12.80
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-di(pentadecyl)propane-1,3-dithiol 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 2,2-di(pentadecyl)propane-1,3-dithiol?
The IUPAC name of 2,2-di(pentadecyl)propane-1,3-dithiol (CID 100965464) is 2,2-di(pentadecyl)propane-1,3-dithiol.
What is the SMILES notation for 2,2-di(pentadecyl)propane-1,3-dithiol?
The canonical SMILES for 2,2-di(pentadecyl)propane-1,3-dithiol is CCCCCCCCCCCCCCCC(CS)(CS)CCCCCCCCCCCCCCC.
What is the InChIKey of 2,2-di(pentadecyl)propane-1,3-dithiol?
The InChIKey is GQSVEFGNYCTCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(31-34,32-35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-32H2,1-2H3.
What are the key properties of 2,2-di(pentadecyl)propane-1,3-dithiol?
2,2-di(pentadecyl)propane-1,3-dithiol has a molecular weight of 529.04 g/mol, XLogP of 12.80, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(pentadecyl)propane-1,3-dithiol is sourced from PubChem (CID 100965464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).