methyl 3-amino-5-ethylsulfanylbenzoate

C10H13NO2S — CID 91876098

IUPACmethyl 3-amino-5-ethylsulfanylbenzoate
SMILESCCSc1cc(N)cc(C(=O)OC)c1
InChIInChI=1S/C10H13NO2S/c1-3-14-9-5-7(10(12)13-2)4-8(11)6-9/h4-6H,3,11H2,1-2H3
InChIKeyRKVPIXVFSACHNR-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-amino-5-ethylsulfanylbenzoate

methyl 3-amino-5-ethylsulfanylbenzoate (PubChem CID 91876098) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl 3-amino-5-ethylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-ethylsulfanylbenzoate
PubChem CID91876098
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 3-amino-5-ethylsulfanylbenzoate
SMILESCCSc1cc(N)cc(C(=O)OC)c1
InChIInChI=1S/C10H13NO2S/c1-3-14-9-5-7(10(12)13-2)4-8(11)6-9/h4-6H,3,11H2,1-2H3
InChIKeyRKVPIXVFSACHNR-UHFFFAOYSA-N
XLogP2.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
methyl 3-ethyl-5-ethylsulfanylbenzoate
CID 91876272
methyl 3-amino-5-ethoxybenzoate
CID 45089063
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
CID 171858622
5-ethylsulfanylbenzene-1,3-dicarboxylic acid
CID 70906654
ethyl 3-cyano-5-ethylsulfanylbenzoate
CID 91876057
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-ethylsulfanylbenzoate?
The IUPAC name of methyl 3-amino-5-ethylsulfanylbenzoate (CID 91876098) is methyl 3-amino-5-ethylsulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-5-ethylsulfanylbenzoate?
The canonical SMILES for methyl 3-amino-5-ethylsulfanylbenzoate is CCSc1cc(N)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-amino-5-ethylsulfanylbenzoate?
The InChIKey is RKVPIXVFSACHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-14-9-5-7(10(12)13-2)4-8(11)6-9/h4-6H,3,11H2,1-2H3.
What are the key properties of methyl 3-amino-5-ethylsulfanylbenzoate?
methyl 3-amino-5-ethylsulfanylbenzoate has a molecular weight of 211.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-ethylsulfanylbenzoate is sourced from PubChem (CID 91876098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).