2,3-di(tetradecyl)but-2-ene-1,4-dithiol

C32H64S2 — CID 54341565

IUPAC2,3-di(tetradecyl)but-2-ene-1,4-dithiol
SMILESCCCCCCCCCCCCCCC(CS)=C(CS)CCCCCCCCCCCCCC
InChIInChI=1S/C32H64S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-33)32(30-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-30H2,1-2H3
InChIKeyTZHVNOIIXNAMCB-UHFFFAOYSA-N
MW513.00 g/mol
LogP12.32
Rot. Bonds28

About 2,3-di(tetradecyl)but-2-ene-1,4-dithiol

2,3-di(tetradecyl)but-2-ene-1,4-dithiol (PubChem CID 54341565) has the molecular formula C32H64S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 2,3-di(tetradecyl)but-2-ene-1,4-dithiol.

Molecular Properties

Compound Name2,3-di(tetradecyl)but-2-ene-1,4-dithiol
PubChem CID54341565
Molecular FormulaC32H64S2
Molecular Weight513.00 g/mol
Exact Mass512.44
IUPAC Name2,3-di(tetradecyl)but-2-ene-1,4-dithiol
SMILESCCCCCCCCCCCCCCC(CS)=C(CS)CCCCCCCCCCCCCC
InChIInChI=1S/C32H64S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-33)32(30-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-30H2,1-2H3
InChIKeyTZHVNOIIXNAMCB-UHFFFAOYSA-N
XLogP12.32
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 512.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(tetradecyl)but-2-ene-1,4-dithiol?
The IUPAC name of 2,3-di(tetradecyl)but-2-ene-1,4-dithiol (CID 54341565) is 2,3-di(tetradecyl)but-2-ene-1,4-dithiol.
What is the SMILES notation for 2,3-di(tetradecyl)but-2-ene-1,4-dithiol?
The canonical SMILES for 2,3-di(tetradecyl)but-2-ene-1,4-dithiol is CCCCCCCCCCCCCCC(CS)=C(CS)CCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(tetradecyl)but-2-ene-1,4-dithiol?
The InChIKey is TZHVNOIIXNAMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-33)32(30-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-30H2,1-2H3.
What are the key properties of 2,3-di(tetradecyl)but-2-ene-1,4-dithiol?
2,3-di(tetradecyl)but-2-ene-1,4-dithiol has a molecular weight of 513.00 g/mol, XLogP of 12.32, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(tetradecyl)but-2-ene-1,4-dithiol is sourced from PubChem (CID 54341565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).