methyl 4-amino-3-ethylsulfanylbenzoate

C10H13NO2S — CID 82008069

IUPACmethyl 4-amino-3-ethylsulfanylbenzoate
SMILESCCSc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C10H13NO2S/c1-3-14-9-6-7(10(12)13-2)4-5-8(9)11/h4-6H,3,11H2,1-2H3
InChIKeyBKSIEBMZZMWFRG-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.17
Rot. Bonds3

About methyl 4-amino-3-ethylsulfanylbenzoate

methyl 4-amino-3-ethylsulfanylbenzoate (PubChem CID 82008069) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl 4-amino-3-ethylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-ethylsulfanylbenzoate
PubChem CID82008069
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 4-amino-3-ethylsulfanylbenzoate
SMILESCCSc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C10H13NO2S/c1-3-14-9-6-7(10(12)13-2)4-5-8(9)11/h4-6H,3,11H2,1-2H3
InChIKeyBKSIEBMZZMWFRG-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-ethylsulfanylbenzoate?
The IUPAC name of methyl 4-amino-3-ethylsulfanylbenzoate (CID 82008069) is methyl 4-amino-3-ethylsulfanylbenzoate.
What is the SMILES notation for methyl 4-amino-3-ethylsulfanylbenzoate?
The canonical SMILES for methyl 4-amino-3-ethylsulfanylbenzoate is CCSc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-ethylsulfanylbenzoate?
The InChIKey is BKSIEBMZZMWFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-14-9-6-7(10(12)13-2)4-5-8(9)11/h4-6H,3,11H2,1-2H3.
What are the key properties of methyl 4-amino-3-ethylsulfanylbenzoate?
methyl 4-amino-3-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 4-amino-3-ethylsulfanylbenzoate is sourced from PubChem (CID 82008069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).