propane-1,3-dithiol

C3H7S2+ — CID 134833032

IUPACpropane-1,3-dithiol
SMILESSC[CH+]CS
InChIInChI=1S/C3H6S2/c4-2-1-3-5/h1H,2-3H2,(H-,4,5)/p+1
InChIKeyPMOBMLVUTQLGCD-UHFFFAOYSA-O
MW107.22 g/mol
LogP1.05
Rot. Bonds2

About propane-1,3-dithiol

propane-1,3-dithiol (PubChem CID 134833032) has the molecular formula C3H7S2+ and a molecular weight of 107.22 g/mol. Its IUPAC name is propane-1,3-dithiol.

Molecular Properties

Compound Namepropane-1,3-dithiol
PubChem CID134833032
Molecular FormulaC3H7S2+
Molecular Weight107.22 g/mol
Exact Mass107.00
IUPAC Namepropane-1,3-dithiol
SMILESSC[CH+]CS
InChIInChI=1S/C3H6S2/c4-2-1-3-5/h1H,2-3H2,(H-,4,5)/p+1
InChIKeyPMOBMLVUTQLGCD-UHFFFAOYSA-O
XLogP1.05
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.22
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propane-1,3-dithiol?
The IUPAC name of propane-1,3-dithiol (CID 134833032) is propane-1,3-dithiol.
What is the SMILES notation for propane-1,3-dithiol?
The canonical SMILES for propane-1,3-dithiol is SC[CH+]CS.
What is the InChIKey of propane-1,3-dithiol?
The InChIKey is PMOBMLVUTQLGCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H6S2/c4-2-1-3-5/h1H,2-3H2,(H-,4,5)/p+1.
What are the key properties of propane-1,3-dithiol?
propane-1,3-dithiol has a molecular weight of 107.22 g/mol, XLogP of 1.05, 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 134833032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).