4-methyl-3H-dithiole

C4H6S2 — CID 5319597

IUPAC4-methyl-3H-dithiole
SMILESCC1=CSSC1
InChIInChI=1S/C4H6S2/c1-4-2-5-6-3-4/h2H,3H2,1H3
InChIKeyUHYMACQSUPLYEZ-UHFFFAOYSA-N
MW118.23 g/mol
LogP2.29
Rot. Bonds

About 4-methyl-3H-dithiole

4-methyl-3H-dithiole (PubChem CID 5319597) has the molecular formula C4H6S2 and a molecular weight of 118.23 g/mol. Its IUPAC name is 4-methyl-3H-dithiole.

Molecular Properties

Compound Name4-methyl-3H-dithiole
PubChem CID5319597
Molecular FormulaC4H6S2
Molecular Weight118.23 g/mol
Exact Mass117.99
IUPAC Name4-methyl-3H-dithiole
SMILESCC1=CSSC1
InChIInChI=1S/C4H6S2/c1-4-2-5-6-3-4/h2H,3H2,1H3
InChIKeyUHYMACQSUPLYEZ-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3H-dithiole?
The IUPAC name of 4-methyl-3H-dithiole (CID 5319597) is 4-methyl-3H-dithiole.
What is the SMILES notation for 4-methyl-3H-dithiole?
The canonical SMILES for 4-methyl-3H-dithiole is CC1=CSSC1.
What is the InChIKey of 4-methyl-3H-dithiole?
The InChIKey is UHYMACQSUPLYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S2/c1-4-2-5-6-3-4/h2H,3H2,1H3.
What are the key properties of 4-methyl-3H-dithiole?
4-methyl-3H-dithiole has a molecular weight of 118.23 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3H-dithiole is sourced from PubChem (CID 5319597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).