1,3-dithiolane-2-thiol

C3H6S3 — CID 57215335

IUPAC1,3-dithiolane-2-thiol
SMILESSC1SCCS1
InChIInChI=1S/C3H6S3/c4-3-5-1-2-6-3/h3-4H,1-2H2
InChIKeyMCMINHGXNKGFHH-UHFFFAOYSA-N
MW138.28 g/mol
LogP1.68
Rot. Bonds

About 1,3-dithiolane-2-thiol

1,3-dithiolane-2-thiol (PubChem CID 57215335) has the molecular formula C3H6S3 and a molecular weight of 138.28 g/mol. Its IUPAC name is 1,3-dithiolane-2-thiol.

Molecular Properties

Compound Name1,3-dithiolane-2-thiol
PubChem CID57215335
Molecular FormulaC3H6S3
Molecular Weight138.28 g/mol
Exact Mass137.96
IUPAC Name1,3-dithiolane-2-thiol
SMILESSC1SCCS1
InChIInChI=1S/C3H6S3/c4-3-5-1-2-6-3/h3-4H,1-2H2
InChIKeyMCMINHGXNKGFHH-UHFFFAOYSA-N
XLogP1.68
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolane-2-thiol?
The IUPAC name of 1,3-dithiolane-2-thiol (CID 57215335) is 1,3-dithiolane-2-thiol.
What is the SMILES notation for 1,3-dithiolane-2-thiol?
The canonical SMILES for 1,3-dithiolane-2-thiol is SC1SCCS1.
What is the InChIKey of 1,3-dithiolane-2-thiol?
The InChIKey is MCMINHGXNKGFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6S3/c4-3-5-1-2-6-3/h3-4H,1-2H2.
What are the key properties of 1,3-dithiolane-2-thiol?
1,3-dithiolane-2-thiol has a molecular weight of 138.28 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolane-2-thiol is sourced from PubChem (CID 57215335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).