2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine

C13H14N2S — CID 607760

IUPAC2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine
SMILESC1=NN(c2ccccc2)SC2=C1CCCC2
InChIInChI=1S/C13H14N2S/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-15/h1-3,7-8,10H,4-6,9H2
InChIKeyCCISSUGCYYYLST-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.97
Rot. Bonds1

About 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine

2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine (PubChem CID 607760) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine.

Molecular Properties

Compound Name2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine
PubChem CID607760
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine
SMILESC1=NN(c2ccccc2)SC2=C1CCCC2
InChIInChI=1S/C13H14N2S/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-15/h1-3,7-8,10H,4-6,9H2
InChIKeyCCISSUGCYYYLST-UHFFFAOYSA-N
XLogP3.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.97
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-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine?
The IUPAC name of 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine (CID 607760) is 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine.
What is the SMILES notation for 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine?
The canonical SMILES for 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine is C1=NN(c2ccccc2)SC2=C1CCCC2.
What is the InChIKey of 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine?
The InChIKey is CCISSUGCYYYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)16-15/h1-3,7-8,10H,4-6,9H2.
What are the key properties of 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine?
2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine has a molecular weight of 230.34 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5,6,7,8-tetrahydro-1,2,3-benzothiadiazine is sourced from PubChem (CID 607760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).