1-phenyl-2H-1,3-thiazin-1-ium

C10H10NS+ — CID 172681728

IUPAC1-phenyl-2H-1,3-thiazin-1-ium
SMILESC1=C[S+](c2ccccc2)CN=C1
InChIInChI=1S/C10H10NS/c1-2-5-10(6-3-1)12-8-4-7-11-9-12/h1-8H,9H2/q+1
InChIKeyAMMPGSUARCDGDV-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.22
Rot. Bonds1

About 1-phenyl-2H-1,3-thiazin-1-ium

1-phenyl-2H-1,3-thiazin-1-ium (PubChem CID 172681728) has the molecular formula C10H10NS+ and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-phenyl-2H-1,3-thiazin-1-ium.

Molecular Properties

Compound Name1-phenyl-2H-1,3-thiazin-1-ium
PubChem CID172681728
Molecular FormulaC10H10NS+
Molecular Weight176.26 g/mol
Exact Mass176.05
IUPAC Name1-phenyl-2H-1,3-thiazin-1-ium
SMILESC1=C[S+](c2ccccc2)CN=C1
InChIInChI=1S/C10H10NS/c1-2-5-10(6-3-1)12-8-4-7-11-9-12/h1-8H,9H2/q+1
InChIKeyAMMPGSUARCDGDV-UHFFFAOYSA-N
XLogP2.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2H-1,3-thiazin-1-ium?
The IUPAC name of 1-phenyl-2H-1,3-thiazin-1-ium (CID 172681728) is 1-phenyl-2H-1,3-thiazin-1-ium.
What is the SMILES notation for 1-phenyl-2H-1,3-thiazin-1-ium?
The canonical SMILES for 1-phenyl-2H-1,3-thiazin-1-ium is C1=C[S+](c2ccccc2)CN=C1.
What is the InChIKey of 1-phenyl-2H-1,3-thiazin-1-ium?
The InChIKey is AMMPGSUARCDGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10NS/c1-2-5-10(6-3-1)12-8-4-7-11-9-12/h1-8H,9H2/q+1.
What are the key properties of 1-phenyl-2H-1,3-thiazin-1-ium?
1-phenyl-2H-1,3-thiazin-1-ium has a molecular weight of 176.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2H-1,3-thiazin-1-ium is sourced from PubChem (CID 172681728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).