2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide

C12H10NOPS — CID 14966639

IUPAC2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide
SMILESO=P1(c2ccccc2)Nc2ccccc2S1
InChIInChI=1S/C12H10NOPS/c14-15(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)16-15/h1-9H,(H,13,14)
InChIKeyGMHJJHSUDLZZAQ-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.72
Rot. Bonds1

About 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide

2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide (PubChem CID 14966639) has the molecular formula C12H10NOPS and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide.

Molecular Properties

Compound Name2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide
PubChem CID14966639
Molecular FormulaC12H10NOPS
Molecular Weight247.26 g/mol
Exact Mass247.02
IUPAC Name2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide
SMILESO=P1(c2ccccc2)Nc2ccccc2S1
InChIInChI=1S/C12H10NOPS/c14-15(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)16-15/h1-9H,(H,13,14)
InChIKeyGMHJJHSUDLZZAQ-UHFFFAOYSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide?
The IUPAC name of 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide (CID 14966639) is 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide.
What is the SMILES notation for 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide?
The canonical SMILES for 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide is O=P1(c2ccccc2)Nc2ccccc2S1.
What is the InChIKey of 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide?
The InChIKey is GMHJJHSUDLZZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10NOPS/c14-15(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)16-15/h1-9H,(H,13,14).
What are the key properties of 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide?
2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide has a molecular weight of 247.26 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3H-1,3,2lambda5-benzothiazaphosphole 2-oxide is sourced from PubChem (CID 14966639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).