4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one

C18H18N4OS — CID 2086780

IUPAC4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
SMILESCc1cccc(-n2nnnc2SCCCC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18N4OS/c1-14-7-5-10-16(13-14)22-18(19-20-21-22)24-12-6-11-17(23)15-8-3-2-4-9-15/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyXTSTXIDCKKOEPY-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.73
Rot. Bonds7

About 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one

4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one (PubChem CID 2086780) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
PubChem CID2086780
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
SMILESCc1cccc(-n2nnnc2SCCCC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18N4OS/c1-14-7-5-10-16(13-14)22-18(19-20-21-22)24-12-6-11-17(23)15-8-3-2-4-9-15/h2-5,7-10,13H,6,11-12H2,1H3
InChIKeyXTSTXIDCKKOEPY-UHFFFAOYSA-N
XLogP3.73
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.73
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 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one (CID 2086780) is 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one is Cc1cccc(-n2nnnc2SCCCC(=O)c2ccccc2)c1.
What is the InChIKey of 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one?
The InChIKey is XTSTXIDCKKOEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-14-7-5-10-16(13-14)22-18(19-20-21-22)24-12-6-11-17(23)15-8-3-2-4-9-15/h2-5,7-10,13H,6,11-12H2,1H3.
What are the key properties of 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one?
4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one has a molecular weight of 338.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 2086780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).