(E)-1-ethoxy-2-isothiocyanatoethenolate

C5H6NO2S- — CID 177482777

IUPAC(E)-1-ethoxy-2-isothiocyanatoethenolate
SMILESCCO/C([O-])=C/N=C=S
InChIInChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h3,7H,2H2,1H3/p-1/b5-3+
InChIKeyPFSNCCDJTWAFSU-HWKANZROSA-M
MW144.18 g/mol
LogP0.28
Rot. Bonds3

About (E)-1-ethoxy-2-isothiocyanatoethenolate

(E)-1-ethoxy-2-isothiocyanatoethenolate (PubChem CID 177482777) has the molecular formula C5H6NO2S- and a molecular weight of 144.18 g/mol. Its IUPAC name is (E)-1-ethoxy-2-isothiocyanatoethenolate.

Molecular Properties

Compound Name(E)-1-ethoxy-2-isothiocyanatoethenolate
PubChem CID177482777
Molecular FormulaC5H6NO2S-
Molecular Weight144.18 g/mol
Exact Mass144.01
IUPAC Name(E)-1-ethoxy-2-isothiocyanatoethenolate
SMILESCCO/C([O-])=C/N=C=S
InChIInChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h3,7H,2H2,1H3/p-1/b5-3+
InChIKeyPFSNCCDJTWAFSU-HWKANZROSA-M
XLogP0.28
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 50.28
H-Bond Donors ≤ 50
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

1-ethoxy-2-(15N)isothiocyanatoethenol
CID 15966879
(E)-2,3-diiodo-1-isothiocyanatoprop-1-ene
CID 12031343
(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate
CID 146163511
sodium (E)-2-cyano-1-ethoxyethenolate
CID 23666822
potassium (Z)-1-ethoxy-3-oxobut-1-en-1-olate
CID 23661877
ethyl acetate;methanedithione
CID 88868108
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
zinc bis((E)-1-ethoxy-3-propan-2-yliminobut-1-en-1-olate)
CID 139152647
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl (E)-3-isocyanatoprop-2-enoate
CID 87602389
azanium 2-ethoxy-2-oxoacetate
CID 141289359
potassium;ethyl N-ethoxycarbonyliminocarbamate;bromide
CID 173295578

Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-2-isothiocyanatoethenolate?
The IUPAC name of (E)-1-ethoxy-2-isothiocyanatoethenolate (CID 177482777) is (E)-1-ethoxy-2-isothiocyanatoethenolate.
What is the SMILES notation for (E)-1-ethoxy-2-isothiocyanatoethenolate?
The canonical SMILES for (E)-1-ethoxy-2-isothiocyanatoethenolate is CCO/C([O-])=C/N=C=S.
What is the InChIKey of (E)-1-ethoxy-2-isothiocyanatoethenolate?
The InChIKey is PFSNCCDJTWAFSU-HWKANZROSA-M. The full InChI is InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h3,7H,2H2,1H3/p-1/b5-3+.
What are the key properties of (E)-1-ethoxy-2-isothiocyanatoethenolate?
(E)-1-ethoxy-2-isothiocyanatoethenolate has a molecular weight of 144.18 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-2-isothiocyanatoethenolate is sourced from PubChem (CID 177482777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).