[amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride

C11H15ClN2O2S — CID 2826298

IUPAC[amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
SMILESCCOC(=O)c1ccccc1CSC(N)=[NH2+].[Cl-]
InChIInChI=1S/C11H14N2O2S.ClH/c1-2-15-10(14)9-6-4-3-5-8(9)7-16-11(12)13;/h3-6H,2,7H2,1H3,(H3,12,13);1H
InChIKeyCAGQIUSXTADERB-UHFFFAOYSA-N
MW274.77 g/mol
LogP-2.83
Rot. Bonds4

About [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride

[amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride (PubChem CID 2826298) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
PubChem CID2826298
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name[amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
SMILESCCOC(=O)c1ccccc1CSC(N)=[NH2+].[Cl-]
InChIInChI=1S/C11H14N2O2S.ClH/c1-2-15-10(14)9-6-4-3-5-8(9)7-16-11(12)13;/h3-6H,2,7H2,1H3,(H3,12,13);1H
InChIKeyCAGQIUSXTADERB-UHFFFAOYSA-N
XLogP-2.83
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 5-2.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride?
The IUPAC name of [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride (CID 2826298) is [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride is CCOC(=O)c1ccccc1CSC(N)=[NH2+].[Cl-].
What is the InChIKey of [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride?
The InChIKey is CAGQIUSXTADERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S.ClH/c1-2-15-10(14)9-6-4-3-5-8(9)7-16-11(12)13;/h3-6H,2,7H2,1H3,(H3,12,13);1H.
What are the key properties of [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride?
[amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride has a molecular weight of 274.77 g/mol, XLogP of -2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 2826298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).