octatriacontane-1,38-dithiol

C38H78S2 — CID 154319638

IUPACoctatriacontane-1,38-dithiol
SMILESSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C38H78S2/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40/h39-40H,1-38H2
InChIKeyQWVXTFYNRGLBJQ-UHFFFAOYSA-N
MW599.18 g/mol
LogP14.89
Rot. Bonds37

About octatriacontane-1,38-dithiol

octatriacontane-1,38-dithiol (PubChem CID 154319638) has the molecular formula C38H78S2 and a molecular weight of 599.18 g/mol. Its IUPAC name is octatriacontane-1,38-dithiol.

Molecular Properties

Compound Nameoctatriacontane-1,38-dithiol
PubChem CID154319638
Molecular FormulaC38H78S2
Molecular Weight599.18 g/mol
Exact Mass598.55
IUPAC Nameoctatriacontane-1,38-dithiol
SMILESSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C38H78S2/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40/h39-40H,1-38H2
InChIKeyQWVXTFYNRGLBJQ-UHFFFAOYSA-N
XLogP14.89
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.18
LogP ≤ 514.89
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'}

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Related Compounds

tetracosane-1,24-dithiol
CID 87293915
nonane-1,9-dithiol;silver
CID 87575502
dodecane-1-thiol
CID 8195
9-sulfanylnonan-1-ol
CID 46201499
6-aminohexane-1-thiol
CID 12841471
decane-1-thiol
CID 8917
34-chlorotetratriacontane-1-thiol
CID 87684163
17-chloroheptadecane-1-thiol
CID 87681606
octadecane-1-thiol;octane-1-thiol
CID 158706451
13-silyltridecane-1-thiol
CID 172830845
decane-1-thiol;undecane-1-thiol
CID 174806736
38-bromooctatriacontane-1-thiol
CID 87685338

Frequently Asked Questions

What is the IUPAC name of octatriacontane-1,38-dithiol?
The IUPAC name of octatriacontane-1,38-dithiol (CID 154319638) is octatriacontane-1,38-dithiol.
What is the SMILES notation for octatriacontane-1,38-dithiol?
The canonical SMILES for octatriacontane-1,38-dithiol is SCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS.
What is the InChIKey of octatriacontane-1,38-dithiol?
The InChIKey is QWVXTFYNRGLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78S2/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40/h39-40H,1-38H2.
What are the key properties of octatriacontane-1,38-dithiol?
octatriacontane-1,38-dithiol has a molecular weight of 599.18 g/mol, XLogP of 14.89, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octatriacontane-1,38-dithiol is sourced from PubChem (CID 154319638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).