4-methyldithiazine

C4H5NS2 — CID 175548604

IUPAC4-methyldithiazine
SMILESCC1=NSSC=C1
InChIInChI=1S/C4H5NS2/c1-4-2-3-6-7-5-4/h2-3H,1H3
InChIKeyHOERIZUDOMEWAW-UHFFFAOYSA-N
MW131.22 g/mol
LogP2.27
Rot. Bonds

About 4-methyldithiazine

4-methyldithiazine (PubChem CID 175548604) has the molecular formula C4H5NS2 and a molecular weight of 131.22 g/mol. Its IUPAC name is 4-methyldithiazine.

Molecular Properties

Compound Name4-methyldithiazine
PubChem CID175548604
Molecular FormulaC4H5NS2
Molecular Weight131.22 g/mol
Exact Mass130.99
IUPAC Name4-methyldithiazine
SMILESCC1=NSSC=C1
InChIInChI=1S/C4H5NS2/c1-4-2-3-6-7-5-4/h2-3H,1H3
InChIKeyHOERIZUDOMEWAW-UHFFFAOYSA-N
XLogP2.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyldithiazine?
The IUPAC name of 4-methyldithiazine (CID 175548604) is 4-methyldithiazine.
What is the SMILES notation for 4-methyldithiazine?
The canonical SMILES for 4-methyldithiazine is CC1=NSSC=C1.
What is the InChIKey of 4-methyldithiazine?
The InChIKey is HOERIZUDOMEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NS2/c1-4-2-3-6-7-5-4/h2-3H,1H3.
What are the key properties of 4-methyldithiazine?
4-methyldithiazine has a molecular weight of 131.22 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyldithiazine is sourced from PubChem (CID 175548604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).