ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate

C16H17NO2S — CID 164666443

IUPACethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Sc1ccccc1N
InChIInChI=1S/C16H17NO2S/c1-3-19-16(18)12-10-11(2)8-9-14(12)20-15-7-5-4-6-13(15)17/h4-10H,3,17H2,1-2H3
InChIKeySPGZTBXCSRFMES-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate

ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate (PubChem CID 164666443) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate
PubChem CID164666443
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Nameethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1Sc1ccccc1N
InChIInChI=1S/C16H17NO2S/c1-3-19-16(18)12-10-11(2)8-9-14(12)20-15-7-5-4-6-13(15)17/h4-10H,3,17H2,1-2H3
InChIKeySPGZTBXCSRFMES-UHFFFAOYSA-N
XLogP3.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.91
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

3-Amino-4-[(2-carboxyphenyl)thio]benzoic acid
CID 3534238
1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-[(2-aminophenyl)thio]-
CID 3084823
Methyl 3-amino-4-(4-fluorophenyl)sulfanylbenzoate
CID 3422179
Methyl 2-[(2-aminophenyl)sulfanyl]benzoate
CID 614949
Methyl 3-amino-4-(benzenesulfonyl)benzoate
CID 1489303
Methyl 3-amino-4-[(4-methylphenyl)thio]benzoate
CID 3238178
AG-205/40776354
CID 597657
2-((2-Aminophenyl)thio)benzoic acid
CID 10955828
Methyl 4-(4-aminophenyl)sulfonylbenzoate
CID 486075
[2-[2-(Phenylcarbamoyl)phenyl]sulfanylphenyl]methyl acetate
CID 2801933
Methyl 2-((o-tolylamino)thio)benzoate
CID 892981
Methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate
CID 6624832

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate?
The IUPAC name of ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate (CID 164666443) is ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate.
What is the SMILES notation for ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate?
The canonical SMILES for ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1Sc1ccccc1N.
What is the InChIKey of ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate?
The InChIKey is SPGZTBXCSRFMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-19-16(18)12-10-11(2)8-9-14(12)20-15-7-5-4-6-13(15)17/h4-10H,3,17H2,1-2H3.
What are the key properties of ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate?
ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate has a molecular weight of 287.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate is sourced from PubChem (CID 164666443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).