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

C10H13ClN2O2S — CID 137298428

IUPAC[amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
SMILESCOC(=O)c1ccccc1CSC(N)=[NH2+].[Cl-]
InChIInChI=1S/C10H12N2O2S.ClH/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H
InChIKeyMJBVVAVPVPRFTJ-UHFFFAOYSA-N
MW260.75 g/mol
LogP-3.22
Rot. Bonds3

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

[amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride (PubChem CID 137298428) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
PubChem CID137298428
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name[amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
SMILESCOC(=O)c1ccccc1CSC(N)=[NH2+].[Cl-]
InChIInChI=1S/C10H12N2O2S.ClH/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H
InChIKeyMJBVVAVPVPRFTJ-UHFFFAOYSA-N
XLogP-3.22
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 5-3.22
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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Related Compounds

Isocoumarin, 5d
CID 15052438
Isocoumarin, 5c
CID 15052428
Isocoumarin, 5e
CID 54592263
4-[(Carbamimidoylsulfanyl)methyl]benzoic acid hydrochloride
CID 2732069
Methyl 2-((2-amino-4-oxo-4,5-dihydrothiazol-5-yl)methyl)benzoate
CID 4875364
Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
CID 2770503
Methyl 2-(sulfanylmethyl)benzoate
CID 57247006
Methyl 2-({[amino(imino)methyl]sulfanyl}methyl)benzoate
CID 1474118
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate;hydrochloride
CID 2731991
Prop-2-ynyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731992
Ethyl 2-(carbamimidoylsulfanylmethyl)benzoate
CID 2826299
methyl o-{[(S)-2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]methyl}benzoate
CID 175646563

Frequently Asked Questions

What is the IUPAC name of [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride?
The IUPAC name of [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride (CID 137298428) is [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride is COC(=O)c1ccccc1CSC(N)=[NH2+].[Cl-].
What is the InChIKey of [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride?
The InChIKey is MJBVVAVPVPRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S.ClH/c1-14-9(13)8-5-3-2-4-7(8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H.
What are the key properties of [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride?
[amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride has a molecular weight of 260.75 g/mol, XLogP of -3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 137298428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).