3-methyl-1,2,4-trithiolane

C3H6S3 — CID 529379

IUPAC3-methyl-1,2,4-trithiolane
SMILESCC1SCSS1
InChIInChI=1S/C3H6S3/c1-3-4-2-5-6-3/h3H,2H2,1H3
InChIKeyPWVJWPKTQMWOIH-UHFFFAOYSA-N
MW138.28 g/mol
LogP2.42
Rot. Bonds

About 3-methyl-1,2,4-trithiolane

3-methyl-1,2,4-trithiolane (PubChem CID 529379) has the molecular formula C3H6S3 and a molecular weight of 138.28 g/mol. Its IUPAC name is 3-methyl-1,2,4-trithiolane.

Molecular Properties

Compound Name3-methyl-1,2,4-trithiolane
PubChem CID529379
Molecular FormulaC3H6S3
Molecular Weight138.28 g/mol
Exact Mass137.96
IUPAC Name3-methyl-1,2,4-trithiolane
SMILESCC1SCSS1
InChIInChI=1S/C3H6S3/c1-3-4-2-5-6-3/h3H,2H2,1H3
InChIKeyPWVJWPKTQMWOIH-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4-trithiolane?
The IUPAC name of 3-methyl-1,2,4-trithiolane (CID 529379) is 3-methyl-1,2,4-trithiolane.
What is the SMILES notation for 3-methyl-1,2,4-trithiolane?
The canonical SMILES for 3-methyl-1,2,4-trithiolane is CC1SCSS1.
What is the InChIKey of 3-methyl-1,2,4-trithiolane?
The InChIKey is PWVJWPKTQMWOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6S3/c1-3-4-2-5-6-3/h3H,2H2,1H3.
What are the key properties of 3-methyl-1,2,4-trithiolane?
3-methyl-1,2,4-trithiolane has a molecular weight of 138.28 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4-trithiolane is sourced from PubChem (CID 529379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).