propane-1,3-dithiol

C3H8S2 — CID 8013

IUPACpropane-1,3-dithiol
SMILESSCCCS
InChIInChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyZJLMKPKYJBQJNH-UHFFFAOYSA-N
MW108.23 g/mol
LogP1.24
Rot. Bonds2

About propane-1,3-dithiol

propane-1,3-dithiol (PubChem CID 8013) has the molecular formula C3H8S2 and a molecular weight of 108.23 g/mol. Its IUPAC name is propane-1,3-dithiol.

Molecular Properties

Compound Namepropane-1,3-dithiol
PubChem CID8013
Molecular FormulaC3H8S2
Molecular Weight108.23 g/mol
Exact Mass108.01
IUPAC Namepropane-1,3-dithiol
SMILESSCCCS
InChIInChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyZJLMKPKYJBQJNH-UHFFFAOYSA-N
XLogP1.24
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Propyl mercaptan
CID 7848
2-Propanethiol
CID 6364
1,2-Ethanedithiol
CID 10902
2,3-Butanedithiol
CID 548353
2,3-Dimercaptopropane
CID 61217
1,4-Butanedithiol
CID 79148
1,2-Butanedithiol
CID 61829
1,3-Butanedithiol
CID 520119
1,1-Propanedithiol
CID 6428546
1,2,3-Propanetrithiol
CID 78495
1,5-Pentanedithiol
CID 70236
Propyl hydrodisulfide
CID 6428842

Frequently Asked Questions

What is the IUPAC name of propane-1,3-dithiol?
The IUPAC name of propane-1,3-dithiol (CID 8013) is propane-1,3-dithiol.
What is the SMILES notation for propane-1,3-dithiol?
The canonical SMILES for propane-1,3-dithiol is SCCCS.
What is the InChIKey of propane-1,3-dithiol?
The InChIKey is ZJLMKPKYJBQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2.
What are the key properties of propane-1,3-dithiol?
propane-1,3-dithiol has a molecular weight of 108.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-dithiol is sourced from PubChem (CID 8013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).