2-phenyl-1,3,2-dithiazole

C8H7NS2 — CID 90302713

IUPAC2-phenyl-1,3,2-dithiazole
SMILESC1=CSN(c2ccccc2)S1
InChIInChI=1S/C8H7NS2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H
InChIKeyAVZQRWALIJXSHW-UHFFFAOYSA-N
MW181.29 g/mol
LogP3.27
Rot. Bonds1

About 2-phenyl-1,3,2-dithiazole

2-phenyl-1,3,2-dithiazole (PubChem CID 90302713) has the molecular formula C8H7NS2 and a molecular weight of 181.29 g/mol. Its IUPAC name is 2-phenyl-1,3,2-dithiazole.

Molecular Properties

Compound Name2-phenyl-1,3,2-dithiazole
PubChem CID90302713
Molecular FormulaC8H7NS2
Molecular Weight181.29 g/mol
Exact Mass181.00
IUPAC Name2-phenyl-1,3,2-dithiazole
SMILESC1=CSN(c2ccccc2)S1
InChIInChI=1S/C8H7NS2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H
InChIKeyAVZQRWALIJXSHW-UHFFFAOYSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3,2-dithiazole?
The IUPAC name of 2-phenyl-1,3,2-dithiazole (CID 90302713) is 2-phenyl-1,3,2-dithiazole.
What is the SMILES notation for 2-phenyl-1,3,2-dithiazole?
The canonical SMILES for 2-phenyl-1,3,2-dithiazole is C1=CSN(c2ccccc2)S1.
What is the InChIKey of 2-phenyl-1,3,2-dithiazole?
The InChIKey is AVZQRWALIJXSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H.
What are the key properties of 2-phenyl-1,3,2-dithiazole?
2-phenyl-1,3,2-dithiazole has a molecular weight of 181.29 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3,2-dithiazole is sourced from PubChem (CID 90302713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).