methyl 3-(propan-2-ylsulfanylamino)benzoate

C11H15NO2S — CID 142991719

IUPACmethyl 3-(propan-2-ylsulfanylamino)benzoate
SMILESCOC(=O)c1cccc(NSC(C)C)c1
InChIInChI=1S/C11H15NO2S/c1-8(2)15-12-10-6-4-5-9(7-10)11(13)14-3/h4-8,12H,1-3H3
InChIKeyURTIWQVOAOGPGN-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-(propan-2-ylsulfanylamino)benzoate

methyl 3-(propan-2-ylsulfanylamino)benzoate (PubChem CID 142991719) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 3-(propan-2-ylsulfanylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(propan-2-ylsulfanylamino)benzoate
PubChem CID142991719
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 3-(propan-2-ylsulfanylamino)benzoate
SMILESCOC(=O)c1cccc(NSC(C)C)c1
InChIInChI=1S/C11H15NO2S/c1-8(2)15-12-10-6-4-5-9(7-10)11(13)14-3/h4-8,12H,1-3H3
InChIKeyURTIWQVOAOGPGN-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-(2-bromopropanoylamino)benzoate
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CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
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methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 3-(1-methoxypropan-2-ylamino)benzoate
CID 62536226
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
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methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
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methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(propan-2-ylsulfanylamino)benzoate?
The IUPAC name of methyl 3-(propan-2-ylsulfanylamino)benzoate (CID 142991719) is methyl 3-(propan-2-ylsulfanylamino)benzoate.
What is the SMILES notation for methyl 3-(propan-2-ylsulfanylamino)benzoate?
The canonical SMILES for methyl 3-(propan-2-ylsulfanylamino)benzoate is COC(=O)c1cccc(NSC(C)C)c1.
What is the InChIKey of methyl 3-(propan-2-ylsulfanylamino)benzoate?
The InChIKey is URTIWQVOAOGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8(2)15-12-10-6-4-5-9(7-10)11(13)14-3/h4-8,12H,1-3H3.
What are the key properties of methyl 3-(propan-2-ylsulfanylamino)benzoate?
methyl 3-(propan-2-ylsulfanylamino)benzoate has a molecular weight of 225.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propan-2-ylsulfanylamino)benzoate is sourced from PubChem (CID 142991719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).