methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate

C12H17NO2S — CID 54177219

IUPACmethyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate
SMILESCOC(=O)c1c(SC(C)C)ccc(N)c1C
InChIInChI=1S/C12H17NO2S/c1-7(2)16-10-6-5-9(13)8(3)11(10)12(14)15-4/h5-7H,13H2,1-4H3
InChIKeyOZFZOZIBXWJPJD-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.86
Rot. Bonds3

About methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate

methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate (PubChem CID 54177219) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate
PubChem CID54177219
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate
SMILESCOC(=O)c1c(SC(C)C)ccc(N)c1C
InChIInChI=1S/C12H17NO2S/c1-7(2)16-10-6-5-9(13)8(3)11(10)12(14)15-4/h5-7H,13H2,1-4H3
InChIKeyOZFZOZIBXWJPJD-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.86
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 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate?
The IUPAC name of methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate (CID 54177219) is methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate?
The canonical SMILES for methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate is COC(=O)c1c(SC(C)C)ccc(N)c1C.
What is the InChIKey of methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate?
The InChIKey is OZFZOZIBXWJPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-7(2)16-10-6-5-9(13)8(3)11(10)12(14)15-4/h5-7H,13H2,1-4H3.
What are the key properties of methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate?
methyl 3-amino-2-methyl-6-propan-2-ylsulfanylbenzoate has a molecular weight of 239.34 g/mol, XLogP of 2.86, 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-methyl-6-propan-2-ylsulfanylbenzoate is sourced from PubChem (CID 54177219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).