4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one

C15H13FN4OS2 — CID 7563013

IUPAC4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nnnn1-c1cccc(F)c1)c1cccs1
InChIInChI=1S/C15H13FN4OS2/c16-11-4-1-5-12(10-11)20-15(17-18-19-20)23-9-2-6-13(21)14-7-3-8-22-14/h1,3-5,7-8,10H,2,6,9H2
InChIKeyQVVSIKVZPMUNGF-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.62
Rot. Bonds7

About 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one

4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one (PubChem CID 7563013) has the molecular formula C15H13FN4OS2 and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one
PubChem CID7563013
Molecular FormulaC15H13FN4OS2
Molecular Weight348.43 g/mol
Exact Mass348.05
IUPAC Name4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nnnn1-c1cccc(F)c1)c1cccs1
InChIInChI=1S/C15H13FN4OS2/c16-11-4-1-5-12(10-11)20-15(17-18-19-20)23-9-2-6-13(21)14-7-3-8-22-14/h1,3-5,7-8,10H,2,6,9H2
InChIKeyQVVSIKVZPMUNGF-UHFFFAOYSA-N
XLogP3.62
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one (CID 7563013) is 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one is O=C(CCCSc1nnnn1-c1cccc(F)c1)c1cccs1.
What is the InChIKey of 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is QVVSIKVZPMUNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS2/c16-11-4-1-5-12(10-11)20-15(17-18-19-20)23-9-2-6-13(21)14-7-3-8-22-14/h1,3-5,7-8,10H,2,6,9H2.
What are the key properties of 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one?
4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 348.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 7563013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).