CID 139266441

C21H21NO2SSe — CID 139266441

IUPAC—
SMILESCc1ccc(S(=O)(=O)/N=[Se](\C/C=C/c2ccccc2)C2=CC=CC2)cc1
InChIInChI=1S/C21H21NO2SSe/c1-18-13-15-20(16-14-18)25(23,24)22-26(21-11-5-6-12-21)17-7-10-19-8-3-2-4-9-19/h2-11,13-16H,12,17H2,1H3/b10-7+
InChIKeyRMNKMTTZQKTTGF-JXMROGBWSA-N
MW430.43 g/mol
LogP5.08
Rot. Bonds6

About CID 139266441

CID 139266441 (PubChem CID 139266441) has the molecular formula C21H21NO2SSe and a molecular weight of 430.43 g/mol.

Molecular Properties

Compound NameCID 139266441
PubChem CID139266441
Molecular FormulaC21H21NO2SSe
Molecular Weight430.43 g/mol
Exact Mass431.05
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)/N=[Se](\C/C=C/c2ccccc2)C2=CC=CC2)cc1
InChIInChI=1S/C21H21NO2SSe/c1-18-13-15-20(16-14-18)25(23,24)22-26(21-11-5-6-12-21)17-7-10-19-8-3-2-4-9-19/h2-11,13-16H,12,17H2,1H3/b10-7+
InChIKeyRMNKMTTZQKTTGF-JXMROGBWSA-N
XLogP5.08
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.08
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 139266441?
The IUPAC name of CID 139266441 (CID 139266441) is not available.
What is the SMILES notation for CID 139266441?
The canonical SMILES for CID 139266441 is Cc1ccc(S(=O)(=O)/N=[Se](\C/C=C/c2ccccc2)C2=CC=CC2)cc1.
What is the InChIKey of CID 139266441?
The InChIKey is RMNKMTTZQKTTGF-JXMROGBWSA-N. The full InChI is InChI=1S/C21H21NO2SSe/c1-18-13-15-20(16-14-18)25(23,24)22-26(21-11-5-6-12-21)17-7-10-19-8-3-2-4-9-19/h2-11,13-16H,12,17H2,1H3/b10-7+.
What are the key properties of CID 139266441?
CID 139266441 has a molecular weight of 430.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139266441 is sourced from PubChem (CID 139266441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).