CID 21480013

C19H21NO2S3Si — CID 21480013

IUPAC—
SMILESCOc1cccc([Si]CC(C)CSSc2nc3ccccc3s2)c1OC
InChIInChI=1S/C19H21NO2S3Si/c1-13(12-26-17-10-6-8-15(21-2)18(17)22-3)11-23-25-19-20-14-7-4-5-9-16(14)24-19/h4-10,13H,11-12H2,1-3H3
InChIKeyXRCFPUDCIVCCSI-UHFFFAOYSA-N
MW419.67 g/mol
LogP5.14
Rot. Bonds9

About CID 21480013

CID 21480013 (PubChem CID 21480013) has the molecular formula C19H21NO2S3Si and a molecular weight of 419.67 g/mol.

Molecular Properties

Compound NameCID 21480013
PubChem CID21480013
Molecular FormulaC19H21NO2S3Si
Molecular Weight419.67 g/mol
Exact Mass419.05
IUPAC Name—
SMILESCOc1cccc([Si]CC(C)CSSc2nc3ccccc3s2)c1OC
InChIInChI=1S/C19H21NO2S3Si/c1-13(12-26-17-10-6-8-15(21-2)18(17)22-3)11-23-25-19-20-14-7-4-5-9-16(14)24-19/h4-10,13H,11-12H2,1-3H3
InChIKeyXRCFPUDCIVCCSI-UHFFFAOYSA-N
XLogP5.14
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.67
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21480013?
The IUPAC name of CID 21480013 (CID 21480013) is not available.
What is the SMILES notation for CID 21480013?
The canonical SMILES for CID 21480013 is COc1cccc([Si]CC(C)CSSc2nc3ccccc3s2)c1OC.
What is the InChIKey of CID 21480013?
The InChIKey is XRCFPUDCIVCCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S3Si/c1-13(12-26-17-10-6-8-15(21-2)18(17)22-3)11-23-25-19-20-14-7-4-5-9-16(14)24-19/h4-10,13H,11-12H2,1-3H3.
What are the key properties of CID 21480013?
CID 21480013 has a molecular weight of 419.67 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21480013 is sourced from PubChem (CID 21480013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).