3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine

C9H8N2S3 — CID 10514216

IUPAC3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine
SMILESCSC1=NSC(c2ccccc2)=NS1
InChIInChI=1S/C9H8N2S3/c1-12-9-11-13-8(10-14-9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyYLHPAHZVMAEPFL-UHFFFAOYSA-N
MW240.38 g/mol
LogP3.46
Rot. Bonds1

About 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine

3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine (PubChem CID 10514216) has the molecular formula C9H8N2S3 and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine.

Molecular Properties

Compound Name3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine
PubChem CID10514216
Molecular FormulaC9H8N2S3
Molecular Weight240.38 g/mol
Exact Mass239.98
IUPAC Name3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine
SMILESCSC1=NSC(c2ccccc2)=NS1
InChIInChI=1S/C9H8N2S3/c1-12-9-11-13-8(10-14-9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyYLHPAHZVMAEPFL-UHFFFAOYSA-N
XLogP3.46
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-diphenyl-1,3,4-thiadiazole;ethane
CID 91287482
5-methylsulfanyl-4-phenylthiadiazole
CID 1473996
3-methylsulfanyl-5-phenyl-1,2-oxazole
CID 5325023
benzene;1,1'-biphenyl;ethane
CID 158550617
4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine
CID 139072516
4-methylsulfanyl-2-phenyl-1,3-thiazole-5-carbonitrile
CID 174821348
benzene;tris(1,1'-biphenyl)
CID 162155747
4-(4-methylphenyl)-2,6-diphenyl-1,3,4,5-thiatriazine
CID 14930639
ethane;2-phenyl-5-(4-phenylphenyl)-1,3,4-thiadiazole
CID 145125829
2-methylsulfanyl-3,4-diphenylthiophene
CID 23254570
3-methylsulfanyl-5-(3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-yl)-6-phenyl-1,2,4-triazine
CID 15564624
4-methylsulfanyl-5-phenyl-1,3-oxazole
CID 12724679

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine?
The IUPAC name of 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine (CID 10514216) is 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine.
What is the SMILES notation for 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine?
The canonical SMILES for 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine is CSC1=NSC(c2ccccc2)=NS1.
What is the InChIKey of 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine?
The InChIKey is YLHPAHZVMAEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S3/c1-12-9-11-13-8(10-14-9)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine?
3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine has a molecular weight of 240.38 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-phenyl-1,4,2,5-dithiadiazine is sourced from PubChem (CID 10514216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).