1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one

C18H17FN4OS — CID 2082389

IUPAC1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
SMILESCc1cccc(-n2nnnc2SCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN4OS/c1-13-4-2-5-16(12-13)23-18(20-21-22-23)25-11-3-6-17(24)14-7-9-15(19)10-8-14/h2,4-5,7-10,12H,3,6,11H2,1H3
InChIKeyGSSLLLQYVBLLIN-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.87
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one

1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one (PubChem CID 2082389) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
PubChem CID2082389
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
SMILESCc1cccc(-n2nnnc2SCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN4OS/c1-13-4-2-5-16(12-13)23-18(20-21-22-23)25-11-3-6-17(24)14-7-9-15(19)10-8-14/h2,4-5,7-10,12H,3,6,11H2,1H3
InChIKeyGSSLLLQYVBLLIN-UHFFFAOYSA-N
XLogP3.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one (CID 2082389) is 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one is Cc1cccc(-n2nnnc2SCCCC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one?
The InChIKey is GSSLLLQYVBLLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-13-4-2-5-16(12-13)23-18(20-21-22-23)25-11-3-6-17(24)14-7-9-15(19)10-8-14/h2,4-5,7-10,12H,3,6,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one?
1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one has a molecular weight of 356.43 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one is sourced from PubChem (CID 2082389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).