[2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium

C23H22N4OPS+ — CID 164942780

IUPAC[2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCn1cnnn1
InChIInChI=1S/C23H22N4OPS/c28-23(30-17-16-27-19-24-25-26-27)18-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19H,16-18H2/q+1
InChIKeyHVWJZXJNNFKQGI-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.93
Rot. Bonds8

About [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium

[2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium (PubChem CID 164942780) has the molecular formula C23H22N4OPS+ and a molecular weight of 433.50 g/mol. Its IUPAC name is [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium
PubChem CID164942780
Molecular FormulaC23H22N4OPS+
Molecular Weight433.50 g/mol
Exact Mass433.12
IUPAC Name[2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCn1cnnn1
InChIInChI=1S/C23H22N4OPS/c28-23(30-17-16-27-19-24-25-26-27)18-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19H,16-18H2/q+1
InChIKeyHVWJZXJNNFKQGI-UHFFFAOYSA-N
XLogP2.93
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 156641845
CID 156641845
[2-oxo-2-[2-(2H-triazol-4-yl)ethylsulfanyl]ethyl]-triphenylphosphanium bromide
CID 167706132
1-(2-methylsulfanylethyl)tetrazole
CID 156641910
(2R)-2-(benzylsulfonylmethyl)-5-(tetrazol-1-yl)pentanoic acid
CID 58543295
(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate
CID 6926315
N-(3,3-diphenylpropyl)-3-(tetrazol-1-yl)propanamide
CID 125431122
N-phenyl-2-(tetrazol-1-yl)acetamide
CID 24977364
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
4-phenyl-1-(tetrazol-1-yl)butan-2-one
CID 25141638
N-methyl-N-phenyl-2-(tetrazol-1-yl)acetamide
CID 110856918
N-(benzotriazol-1-yl)-3-(tetrazol-1-yl)propanamide
CID 9429890

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium?
The IUPAC name of [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium (CID 164942780) is [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium.
What is the SMILES notation for [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium?
The canonical SMILES for [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SCCn1cnnn1.
What is the InChIKey of [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium?
The InChIKey is HVWJZXJNNFKQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OPS/c28-23(30-17-16-27-19-24-25-26-27)18-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19H,16-18H2/q+1.
What are the key properties of [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium?
[2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium has a molecular weight of 433.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(tetrazol-1-yl)ethylsulfanyl]ethyl]-triphenylphosphanium is sourced from PubChem (CID 164942780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).