ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate

C12H16ClNO2S — CID 134996646

IUPACethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate
SMILESCCOC(=O)c1cc(Cl)c(N)c(C(C)SC)c1
InChIInChI=1S/C12H16ClNO2S/c1-4-16-12(15)8-5-9(7(2)17-3)11(14)10(13)6-8/h5-7H,4,14H2,1-3H3
InChIKeyMXWKBIFVEKIQAY-UHFFFAOYSA-N
MW273.79 g/mol
LogP3.52
Rot. Bonds4

About ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate

ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate (PubChem CID 134996646) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate
PubChem CID134996646
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Nameethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate
SMILESCCOC(=O)c1cc(Cl)c(N)c(C(C)SC)c1
InChIInChI=1S/C12H16ClNO2S/c1-4-16-12(15)8-5-9(7(2)17-3)11(14)10(13)6-8/h5-7H,4,14H2,1-3H3
InChIKeyMXWKBIFVEKIQAY-UHFFFAOYSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 53.52
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 3,4,5-trichlorobenzoate
CID 14692896
2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
2-ethoxyethyl 4-amino-3,5-dichlorobenzoate
CID 82706147
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate
CID 174746233
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
2-(2,6-dichloro-4-ethoxycarbonylphenyl)sulfonylacetic acid
CID 54239701
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate?
The IUPAC name of ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate (CID 134996646) is ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate is CCOC(=O)c1cc(Cl)c(N)c(C(C)SC)c1.
What is the InChIKey of ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate?
The InChIKey is MXWKBIFVEKIQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-4-16-12(15)8-5-9(7(2)17-3)11(14)10(13)6-8/h5-7H,4,14H2,1-3H3.
What are the key properties of ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate?
ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate has a molecular weight of 273.79 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-chloro-5-(1-methylsulfanylethyl)benzoate is sourced from PubChem (CID 134996646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).