CID 174051324

C20H16FO2SSe — CID 174051324

IUPAC—
SMILESCC1=C(CC(=O)[Se])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C20H16FO2SSe/c1-12-17(9-13-3-6-15(7-4-13)24(2)23)16-8-5-14(21)10-19(16)18(12)11-20(22)25/h3-10H,11H2,1-2H3/b17-9-
InChIKeyIODZKHAUZYLLOJ-MFOYZWKCSA-N
MW418.37 g/mol
LogP3.98
Rot. Bonds4

About CID 174051324

CID 174051324 (PubChem CID 174051324) has the molecular formula C20H16FO2SSe and a molecular weight of 418.37 g/mol.

Molecular Properties

Compound NameCID 174051324
PubChem CID174051324
Molecular FormulaC20H16FO2SSe
Molecular Weight418.37 g/mol
Exact Mass419.00
IUPAC Name—
SMILESCC1=C(CC(=O)[Se])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C20H16FO2SSe/c1-12-17(9-13-3-6-15(7-4-13)24(2)23)16-8-5-14(21)10-19(16)18(12)11-20(22)25/h3-10H,11H2,1-2H3/b17-9-
InChIKeyIODZKHAUZYLLOJ-MFOYZWKCSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174051324?
The IUPAC name of CID 174051324 (CID 174051324) is not available.
What is the SMILES notation for CID 174051324?
The canonical SMILES for CID 174051324 is CC1=C(CC(=O)[Se])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of CID 174051324?
The InChIKey is IODZKHAUZYLLOJ-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H16FO2SSe/c1-12-17(9-13-3-6-15(7-4-13)24(2)23)16-8-5-14(21)10-19(16)18(12)11-20(22)25/h3-10H,11H2,1-2H3/b17-9-.
What are the key properties of CID 174051324?
CID 174051324 has a molecular weight of 418.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174051324 is sourced from PubChem (CID 174051324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).