methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate

C14H12ClNO2S — CID 112579969

IUPACmethyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(N)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2S/c1-18-14(17)11-3-2-4-12(16)13(11)19-10-7-5-9(15)6-8-10/h2-8H,16H2,1H3
InChIKeyOIXRSTLRPKHMQP-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.86
Rot. Bonds3

About methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate

methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate (PubChem CID 112579969) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
PubChem CID112579969
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Namemethyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(N)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2S/c1-18-14(17)11-3-2-4-12(16)13(11)19-10-7-5-9(15)6-8-10/h2-8H,16H2,1H3
InChIKeyOIXRSTLRPKHMQP-UHFFFAOYSA-N
XLogP3.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.86
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

methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
3-amino-2-(4-methoxyphenyl)sulfanylbenzamide
CID 112580007
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
methyl 3-amino-2-[2-(4-chlorophenyl)ethenyl]benzoate
CID 142653110
methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
CID 112580023
methyl 4-(4-chlorophenyl)sulfanylthiophene-3-carboxylate
CID 2778937
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 4-(4-chlorophenyl)sulfanylnaphthalene-1-carboxylate
CID 175280034
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate
CID 115935922

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate (CID 112579969) is methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate is COC(=O)c1cccc(N)c1Sc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate?
The InChIKey is OIXRSTLRPKHMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-18-14(17)11-3-2-4-12(16)13(11)19-10-7-5-9(15)6-8-10/h2-8H,16H2,1H3.
What are the key properties of methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate?
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate has a molecular weight of 293.78 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate is sourced from PubChem (CID 112579969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).