(Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium

C17H25N2O2S+ — CID 11313236

IUPAC(Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium
SMILESCCCCCCC(Sc1ccccc1)/C([N+]#N)=C(\O)OCC
InChIInChI=1S/C17H24N2O2S/c1-3-5-6-10-13-15(16(19-18)17(20)21-4-2)22-14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3/p+1/b17-16-
InChIKeyNIGPXNNYTMUJNQ-MSUUIHNZSA-O
MW321.47 g/mol
LogP5.73
Rot. Bonds10

About (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium

(Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium (PubChem CID 11313236) has the molecular formula C17H25N2O2S+ and a molecular weight of 321.47 g/mol. Its IUPAC name is (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium
PubChem CID11313236
Molecular FormulaC17H25N2O2S+
Molecular Weight321.47 g/mol
Exact Mass321.16
IUPAC Name(Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium
SMILESCCCCCCC(Sc1ccccc1)/C([N+]#N)=C(\O)OCC
InChIInChI=1S/C17H24N2O2S/c1-3-5-6-10-13-15(16(19-18)17(20)21-4-2)22-14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3/p+1/b17-16-
InChIKeyNIGPXNNYTMUJNQ-MSUUIHNZSA-O
XLogP5.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

2-phenylsulfanyltetradecanoic acid
CID 15555175
2-phenylsulfanylheptanoic acid
CID 57359587
methyl 2-phenylsulfanylhexanoate
CID 12957041
pentadecan-3-ylsulfanylbenzene
CID 22237783
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
2-deuteriooctan-2-ylsulfanylbenzene
CID 45049198
1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
hexyl(triphenyl)phosphanium
CID 2724570
1-phenylsulfanylundecan-2-ol
CID 65142065

Frequently Asked Questions

What is the IUPAC name of (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium?
The IUPAC name of (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium (CID 11313236) is (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium.
What is the SMILES notation for (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium?
The canonical SMILES for (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium is CCCCCCC(Sc1ccccc1)/C([N+]#N)=C(\O)OCC.
What is the InChIKey of (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium?
The InChIKey is NIGPXNNYTMUJNQ-MSUUIHNZSA-O. The full InChI is InChI=1S/C17H24N2O2S/c1-3-5-6-10-13-15(16(19-18)17(20)21-4-2)22-14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3/p+1/b17-16-.
What are the key properties of (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium?
(Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium has a molecular weight of 321.47 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-ethoxy-1-hydroxy-3-phenylsulfanylnon-1-ene-2-diazonium is sourced from PubChem (CID 11313236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).