1-ethoxy-2-(15N)isothiocyanatoethenol

C5H7NO2S — CID 15966879

IUPAC1-ethoxy-2-(15N)isothiocyanatoethenol
SMILESCCOC(O)=C[15N]=C=S
InChIInChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h3,7H,2H2,1H3/i6+1
InChIKeyPFSNCCDJTWAFSU-PTQBSOBMSA-N
MW146.18 g/mol
LogP1.48
Rot. Bonds3

About 1-ethoxy-2-(15N)isothiocyanatoethenol

1-ethoxy-2-(15N)isothiocyanatoethenol (PubChem CID 15966879) has the molecular formula C5H7NO2S and a molecular weight of 146.18 g/mol. Its IUPAC name is 1-ethoxy-2-(15N)isothiocyanatoethenol.

Molecular Properties

Compound Name1-ethoxy-2-(15N)isothiocyanatoethenol
PubChem CID15966879
Molecular FormulaC5H7NO2S
Molecular Weight146.18 g/mol
Exact Mass146.02
IUPAC Name1-ethoxy-2-(15N)isothiocyanatoethenol
SMILESCCOC(O)=C[15N]=C=S
InChIInChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h3,7H,2H2,1H3/i6+1
InChIKeyPFSNCCDJTWAFSU-PTQBSOBMSA-N
XLogP1.48
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.18
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-ethoxy-2-isothiocyanatoethenolate
CID 177482777
(Z)-1-ethoxy-2-(methylideneamino)ethenol
CID 20753163
(1Z,5Z)-1,6-diethoxyhexa-1,5-diene-1,6-diol
CID 50897516
(E)-2,3-diiodo-1-isothiocyanatoprop-1-ene
CID 12031343
ethyl acetate;methanedithione
CID 88868108
(2-ethoxy-2-hydroxyethenyl)-dimethylsulfanium
CID 76822814
1-ethoxypent-1-ene-1,3-diol
CID 162291132
1-ethoxy-2-nitroethenol
CID 58981274
2-diethoxyphosphoryl-1-ethoxyethenol
CID 15972171
ethyl 3-(iminomethylideneamino)-2-methylprop-2-enoate
CID 173345586
copper(1+);1-ethoxyethenolate
CID 73187688
ethyl acetate;methylphosphane
CID 159252333

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-(15N)isothiocyanatoethenol?
The IUPAC name of 1-ethoxy-2-(15N)isothiocyanatoethenol (CID 15966879) is 1-ethoxy-2-(15N)isothiocyanatoethenol.
What is the SMILES notation for 1-ethoxy-2-(15N)isothiocyanatoethenol?
The canonical SMILES for 1-ethoxy-2-(15N)isothiocyanatoethenol is CCOC(O)=C[15N]=C=S.
What is the InChIKey of 1-ethoxy-2-(15N)isothiocyanatoethenol?
The InChIKey is PFSNCCDJTWAFSU-PTQBSOBMSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h3,7H,2H2,1H3/i6+1.
What are the key properties of 1-ethoxy-2-(15N)isothiocyanatoethenol?
1-ethoxy-2-(15N)isothiocyanatoethenol has a molecular weight of 146.18 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-(15N)isothiocyanatoethenol is sourced from PubChem (CID 15966879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).