methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate

C13H19NO2S — CID 107752994

IUPACmethyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
SMILESCCC(C)CSc1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H19NO2S/c1-4-9(2)8-17-11-7-5-6-10(12(11)14)13(15)16-3/h5-7,9H,4,8,14H2,1-3H3
InChIKeyPNAPIKKJVFGNJN-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate

methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate (PubChem CID 107752994) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
PubChem CID107752994
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
SMILESCCC(C)CSc1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H19NO2S/c1-4-9(2)8-17-11-7-5-6-10(12(11)14)13(15)16-3/h5-7,9H,4,8,14H2,1-3H3
InChIKeyPNAPIKKJVFGNJN-UHFFFAOYSA-N
XLogP3.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.19
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 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
CID 63831939
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 2-amino-3-propanoylbenzoate
CID 134648415
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
3-amino-2-(2-methylbutylsulfanyl)benzamide
CID 107753004
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
CID 106495160
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate?
The IUPAC name of methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate (CID 107752994) is methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate is CCC(C)CSc1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate?
The InChIKey is PNAPIKKJVFGNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-9(2)8-17-11-7-5-6-10(12(11)14)13(15)16-3/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate?
methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate has a molecular weight of 253.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate is sourced from PubChem (CID 107752994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).