CID 138972249

C21H21NSSeSn — CID 138972249

IUPAC—
SMILESCN(C)C(=S)[Se].c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C6H5.C3H6NSSe.Sn/c3*1-2-4-6-5-3-1;1-4(2)3(5)6;/h3*1-5H;1-2H3;
InChIKeyVHQQLYZJVOTFJA-UHFFFAOYSA-N
MW517.14 g/mol
LogP2.20
Rot. Bonds3

About CID 138972249

CID 138972249 (PubChem CID 138972249) has the molecular formula C21H21NSSeSn and a molecular weight of 517.14 g/mol.

Molecular Properties

Compound NameCID 138972249
PubChem CID138972249
Molecular FormulaC21H21NSSeSn
Molecular Weight517.14 g/mol
Exact Mass518.96
IUPAC Name—
SMILESCN(C)C(=S)[Se].c1ccc([Sn](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/3C6H5.C3H6NSSe.Sn/c3*1-2-4-6-5-3-1;1-4(2)3(5)6;/h3*1-5H;1-2H3;
InChIKeyVHQQLYZJVOTFJA-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.14
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 138972249?
The IUPAC name of CID 138972249 (CID 138972249) is not available.
What is the SMILES notation for CID 138972249?
The canonical SMILES for CID 138972249 is CN(C)C(=S)[Se].c1ccc([Sn](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 138972249?
The InChIKey is VHQQLYZJVOTFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H5.C3H6NSSe.Sn/c3*1-2-4-6-5-3-1;1-4(2)3(5)6;/h3*1-5H;1-2H3;.
What are the key properties of CID 138972249?
CID 138972249 has a molecular weight of 517.14 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138972249 is sourced from PubChem (CID 138972249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).