5-(2-methylphenyl)-1,2,4-dithiazol-3-one

C9H7NOS2 — CID 71563202

IUPAC5-(2-methylphenyl)-1,2,4-dithiazol-3-one
SMILESCc1ccccc1-c1nc(=O)ss1
InChIInChI=1S/C9H7NOS2/c1-6-4-2-3-5-7(6)8-10-9(11)13-12-8/h2-5H,1H3
InChIKeyTYIDPMSYRNXEHZ-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.54
Rot. Bonds1

About 5-(2-methylphenyl)-1,2,4-dithiazol-3-one

5-(2-methylphenyl)-1,2,4-dithiazol-3-one (PubChem CID 71563202) has the molecular formula C9H7NOS2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 5-(2-methylphenyl)-1,2,4-dithiazol-3-one.

Molecular Properties

Compound Name5-(2-methylphenyl)-1,2,4-dithiazol-3-one
PubChem CID71563202
Molecular FormulaC9H7NOS2
Molecular Weight209.30 g/mol
Exact Mass209.00
IUPAC Name5-(2-methylphenyl)-1,2,4-dithiazol-3-one
SMILESCc1ccccc1-c1nc(=O)ss1
InChIInChI=1S/C9H7NOS2/c1-6-4-2-3-5-7(6)8-10-9(11)13-12-8/h2-5H,1H3
InChIKeyTYIDPMSYRNXEHZ-UHFFFAOYSA-N
XLogP2.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phenyl-3H-1,2,4-dithiazol-3-one
CID 11805627
5-(4-Fluorophenyl)-1,2,4-dithiazol-3-one
CID 71563201
5-(2-Naphthyl)-1,2,4-dithiazol-3-one
CID 71596669
3H-1,2,4-Dithiazole-3-thione, 5-phenyl-
CID 12204171
5-(4-Methylphenyl)-1,2,4-dithiazole-3-thione
CID 12330123
5-phenyl-3H-1,2,4-dithiazole
CID 85781407
5-(2,6-Difluorophenyl)-1,2,4-dithiazole-3-one
CID 13648922
5-[4-(Trifluoromethyl)phenyl]-1,2,4-dithiazol-3-one
CID 124928452
1,2,4-Thiadiazol-3(2H)-one, 5-phenyl-
CID 4366666
N-(5-phenyldithiol-3-ylidene)acetamide
CID 86167546
S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate
CID 134890925
2-(2-Methylphenyl)-1,3-thiazole-4,5-dione
CID 135086743

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-1,2,4-dithiazol-3-one?
The IUPAC name of 5-(2-methylphenyl)-1,2,4-dithiazol-3-one (CID 71563202) is 5-(2-methylphenyl)-1,2,4-dithiazol-3-one.
What is the SMILES notation for 5-(2-methylphenyl)-1,2,4-dithiazol-3-one?
The canonical SMILES for 5-(2-methylphenyl)-1,2,4-dithiazol-3-one is Cc1ccccc1-c1nc(=O)ss1.
What is the InChIKey of 5-(2-methylphenyl)-1,2,4-dithiazol-3-one?
The InChIKey is TYIDPMSYRNXEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS2/c1-6-4-2-3-5-7(6)8-10-9(11)13-12-8/h2-5H,1H3.
What are the key properties of 5-(2-methylphenyl)-1,2,4-dithiazol-3-one?
5-(2-methylphenyl)-1,2,4-dithiazol-3-one has a molecular weight of 209.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-1,2,4-dithiazol-3-one is sourced from PubChem (CID 71563202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).