1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone

C15H10FIN4OS — CID 1248474

IUPAC1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(I)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H10FIN4OS/c16-11-3-1-10(2-4-11)14(22)9-23-15-18-19-20-21(15)13-7-5-12(17)6-8-13/h1-8H,9H2
InChIKeySTTAQDFWSOEXRJ-UHFFFAOYSA-N
MW440.24 g/mol
LogP3.38
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone

1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 1248474) has the molecular formula C15H10FIN4OS and a molecular weight of 440.24 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID1248474
Molecular FormulaC15H10FIN4OS
Molecular Weight440.24 g/mol
Exact Mass439.96
IUPAC Name1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(I)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H10FIN4OS/c16-11-3-1-10(2-4-11)14(22)9-23-15-18-19-20-21(15)13-7-5-12(17)6-8-13/h1-8H,9H2
InChIKeySTTAQDFWSOEXRJ-UHFFFAOYSA-N
XLogP3.38
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone (CID 1248474) is 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(I)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is STTAQDFWSOEXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FIN4OS/c16-11-3-1-10(2-4-11)14(22)9-23-15-18-19-20-21(15)13-7-5-12(17)6-8-13/h1-8H,9H2.
What are the key properties of 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone?
1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 440.24 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[1-(4-iodophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 1248474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).