propyl 2-amino-3-(methylsulfanylmethyl)benzoate

C12H17NO2S — CID 104721964

IUPACpropyl 2-amino-3-(methylsulfanylmethyl)benzoate
SMILESCCCOC(=O)c1cccc(CSC)c1N
InChIInChI=1S/C12H17NO2S/c1-3-7-15-12(14)10-6-4-5-9(8-16-2)11(10)13/h4-6H,3,7-8,13H2,1-2H3
InChIKeySCPHGTFNOFGPPX-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.70
Rot. Bonds5

About propyl 2-amino-3-(methylsulfanylmethyl)benzoate

propyl 2-amino-3-(methylsulfanylmethyl)benzoate (PubChem CID 104721964) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is propyl 2-amino-3-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namepropyl 2-amino-3-(methylsulfanylmethyl)benzoate
PubChem CID104721964
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namepropyl 2-amino-3-(methylsulfanylmethyl)benzoate
SMILESCCCOC(=O)c1cccc(CSC)c1N
InChIInChI=1S/C12H17NO2S/c1-3-7-15-12(14)10-6-4-5-9(8-16-2)11(10)13/h4-6H,3,7-8,13H2,1-2H3
InChIKeySCPHGTFNOFGPPX-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.70
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 2-amino-3-propylbenzoate
CID 60835647
propyl 2-(methoxymethyl)benzoate
CID 78862382
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
ethane;propyl 2-bromobenzoate
CID 90697369
propyl 2-methylbenzoate
CID 23432654
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
butyl 2-amino-3-fluorobenzoate
CID 80502132
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
ethyl 2-amino-3-butylbenzoate;N-ethylethanamine
CID 174560042
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-3-(methylsulfanylmethyl)benzoate?
The IUPAC name of propyl 2-amino-3-(methylsulfanylmethyl)benzoate (CID 104721964) is propyl 2-amino-3-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for propyl 2-amino-3-(methylsulfanylmethyl)benzoate?
The canonical SMILES for propyl 2-amino-3-(methylsulfanylmethyl)benzoate is CCCOC(=O)c1cccc(CSC)c1N.
What is the InChIKey of propyl 2-amino-3-(methylsulfanylmethyl)benzoate?
The InChIKey is SCPHGTFNOFGPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-7-15-12(14)10-6-4-5-9(8-16-2)11(10)13/h4-6H,3,7-8,13H2,1-2H3.
What are the key properties of propyl 2-amino-3-(methylsulfanylmethyl)benzoate?
propyl 2-amino-3-(methylsulfanylmethyl)benzoate has a molecular weight of 239.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-3-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 104721964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).