5-octylsulfanyl-2-phenyltetrazole

C15H22N4S — CID 169445007

IUPAC5-octylsulfanyl-2-phenyltetrazole
SMILESCCCCCCCCSc1nnn(-c2ccccc2)n1
InChIInChI=1S/C15H22N4S/c1-2-3-4-5-6-10-13-20-15-16-18-19(17-15)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyYHUSVMVLNYGAFS-UHFFFAOYSA-N
MW290.44 g/mol
LogP4.11
Rot. Bonds9

About 5-octylsulfanyl-2-phenyltetrazole

5-octylsulfanyl-2-phenyltetrazole (PubChem CID 169445007) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 5-octylsulfanyl-2-phenyltetrazole.

Molecular Properties

Compound Name5-octylsulfanyl-2-phenyltetrazole
PubChem CID169445007
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name5-octylsulfanyl-2-phenyltetrazole
SMILESCCCCCCCCSc1nnn(-c2ccccc2)n1
InChIInChI=1S/C15H22N4S/c1-2-3-4-5-6-10-13-20-15-16-18-19(17-15)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChIKeyYHUSVMVLNYGAFS-UHFFFAOYSA-N
XLogP4.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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5-heptylsulfanyl-1-phenyltetrazole
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ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate
CID 54159318
N-tert-butyl-2-(2-phenyltetrazol-5-yl)sulfanylacetamide
CID 576255
2-[(4-ethenylphenyl)methyl]-5-hexylsulfanyltetrazole
CID 172619685
3-dodecylsulfanyl-5,5-dimethyl-2-phenyl-1H-1,2,4-triazole
CID 20822693
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
nickel;octylsulfanylbenzene
CID 157277722
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
5-octyl-2-phenylbenzotriazole
CID 174311499
5-(2,2-dimethylpropyl)-2-phenyltetrazole
CID 69033317
1-octyl-4-phenyltetrazol-5-one
CID 15508327

Frequently Asked Questions

What is the IUPAC name of 5-octylsulfanyl-2-phenyltetrazole?
The IUPAC name of 5-octylsulfanyl-2-phenyltetrazole (CID 169445007) is 5-octylsulfanyl-2-phenyltetrazole.
What is the SMILES notation for 5-octylsulfanyl-2-phenyltetrazole?
The canonical SMILES for 5-octylsulfanyl-2-phenyltetrazole is CCCCCCCCSc1nnn(-c2ccccc2)n1.
What is the InChIKey of 5-octylsulfanyl-2-phenyltetrazole?
The InChIKey is YHUSVMVLNYGAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-2-3-4-5-6-10-13-20-15-16-18-19(17-15)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3.
What are the key properties of 5-octylsulfanyl-2-phenyltetrazole?
5-octylsulfanyl-2-phenyltetrazole has a molecular weight of 290.44 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octylsulfanyl-2-phenyltetrazole is sourced from PubChem (CID 169445007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).