(2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride

C10H12ClNO2S — CID 110191455

IUPAC(2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride
SMILESCCOC(=O)C(=[NH2+])Sc1ccccc1.[Cl-]
InChIInChI=1S/C10H11NO2S.ClH/c1-2-13-10(12)9(11)14-8-6-4-3-5-7-8;/h3-7,11H,2H2,1H3;1H
InChIKeyQNZCGCQHUSPYTR-UHFFFAOYSA-N
MW245.73 g/mol
LogP-2.50
Rot. Bonds2

About (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride

(2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride (PubChem CID 110191455) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride.

Molecular Properties

Compound Name(2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride
PubChem CID110191455
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name(2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride
SMILESCCOC(=O)C(=[NH2+])Sc1ccccc1.[Cl-]
InChIInChI=1S/C10H11NO2S.ClH/c1-2-13-10(12)9(11)14-8-6-4-3-5-7-8;/h3-7,11H,2H2,1H3;1H
InChIKeyQNZCGCQHUSPYTR-UHFFFAOYSA-N
XLogP-2.50
TPSA51.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
(Phenylthio)acetic acid, propyl ester
CID 177292
Ethyl 2-(benzenesulfonyl)-2-diazoacetate
CID 4299393
beta-Phenylthioethyl acetate
CID 4148467
1-Phenylsulfanylethyl acetate
CID 13683894
[Cyano(phenylsulfanyl)methyl] acetate
CID 13068873
(1-Ethoxy-2-phenylsulfanylethylidene)azanium
CID 135039457
2,2-Dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one
CID 13350751
2-Phenylsulfanylethyl 3-iminobutanoate
CID 53749530
3-Phenylsulfanylpropyl 3-iminobutanoate
CID 53908608
2-Acetyloxyethyl-methyl-phenylsulfanium
CID 58426242
ethyl 2-((1,2-13C2)cyclohexatrienylsulfanyl)acetate
CID 91430337

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride?
The IUPAC name of (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride (CID 110191455) is (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride.
What is the SMILES notation for (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride?
The canonical SMILES for (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride is CCOC(=O)C(=[NH2+])Sc1ccccc1.[Cl-].
What is the InChIKey of (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride?
The InChIKey is QNZCGCQHUSPYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S.ClH/c1-2-13-10(12)9(11)14-8-6-4-3-5-7-8;/h3-7,11H,2H2,1H3;1H.
What are the key properties of (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride?
(2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride has a molecular weight of 245.73 g/mol, XLogP of -2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxo-1-phenylsulfanylethylidene)azanium chloride is sourced from PubChem (CID 110191455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).