CID 12648432

C13H12BrNO2SSe — CID 12648432

IUPAC—
SMILESC/[Se](=N\S(=O)(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO2SSe/c1-19(13-9-7-11(14)8-10-13)15-18(16,17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyRVRQJMOGFUATND-UHFFFAOYSA-N
MW405.18 g/mol
LogP2.93
Rot. Bonds3

About CID 12648432

CID 12648432 (PubChem CID 12648432) has the molecular formula C13H12BrNO2SSe and a molecular weight of 405.18 g/mol.

Molecular Properties

Compound NameCID 12648432
PubChem CID12648432
Molecular FormulaC13H12BrNO2SSe
Molecular Weight405.18 g/mol
Exact Mass404.89
IUPAC Name—
SMILESC/[Se](=N\S(=O)(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO2SSe/c1-19(13-9-7-11(14)8-10-13)15-18(16,17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyRVRQJMOGFUATND-UHFFFAOYSA-N
XLogP2.93
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.18
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 12648432?
The IUPAC name of CID 12648432 (CID 12648432) is not available.
What is the SMILES notation for CID 12648432?
The canonical SMILES for CID 12648432 is C/[Se](=N\S(=O)(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of CID 12648432?
The InChIKey is RVRQJMOGFUATND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2SSe/c1-19(13-9-7-11(14)8-10-13)15-18(16,17)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of CID 12648432?
CID 12648432 has a molecular weight of 405.18 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12648432 is sourced from PubChem (CID 12648432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).