propyl 2-amino-3-methyl-6-methylsulfanylbenzoate

C12H17NO2S — CID 103996560

IUPACpropyl 2-amino-3-methyl-6-methylsulfanylbenzoate
SMILESCCCOC(=O)c1c(SC)ccc(C)c1N
InChIInChI=1S/C12H17NO2S/c1-4-7-15-12(14)10-9(16-3)6-5-8(2)11(10)13/h5-6H,4,7,13H2,1-3H3
InChIKeyKWISBFAQKVLNMU-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.87
Rot. Bonds4

About propyl 2-amino-3-methyl-6-methylsulfanylbenzoate

propyl 2-amino-3-methyl-6-methylsulfanylbenzoate (PubChem CID 103996560) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is propyl 2-amino-3-methyl-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namepropyl 2-amino-3-methyl-6-methylsulfanylbenzoate
PubChem CID103996560
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namepropyl 2-amino-3-methyl-6-methylsulfanylbenzoate
SMILESCCCOC(=O)c1c(SC)ccc(C)c1N
InChIInChI=1S/C12H17NO2S/c1-4-7-15-12(14)10-9(16-3)6-5-8(2)11(10)13/h5-6H,4,7,13H2,1-3H3
InChIKeyKWISBFAQKVLNMU-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.87
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

2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid
CID 15132860
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
propyl 2-amino-3-methyl-6-(1,3-oxazol-2-yl)benzoate
CID 82015058
propyl 2-fluoro-6-methylbenzoate
CID 135122544
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
CID 56971607
propyl 2-amino-6-(1-methylsulfanylethyl)benzoate
CID 63897839
3-methyl-6-methylsulfanylbenzene-1,2-diamine
CID 66756534
propyl 2-amino-4,6-difluoro-3-methoxybenzoate
CID 80714097
propyl 2-amino-6-fluorobenzoate
CID 43443196
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
propyl 2-methylbenzoate
CID 23432654

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-3-methyl-6-methylsulfanylbenzoate?
The IUPAC name of propyl 2-amino-3-methyl-6-methylsulfanylbenzoate (CID 103996560) is propyl 2-amino-3-methyl-6-methylsulfanylbenzoate.
What is the SMILES notation for propyl 2-amino-3-methyl-6-methylsulfanylbenzoate?
The canonical SMILES for propyl 2-amino-3-methyl-6-methylsulfanylbenzoate is CCCOC(=O)c1c(SC)ccc(C)c1N.
What is the InChIKey of propyl 2-amino-3-methyl-6-methylsulfanylbenzoate?
The InChIKey is KWISBFAQKVLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-7-15-12(14)10-9(16-3)6-5-8(2)11(10)13/h5-6H,4,7,13H2,1-3H3.
What are the key properties of propyl 2-amino-3-methyl-6-methylsulfanylbenzoate?
propyl 2-amino-3-methyl-6-methylsulfanylbenzoate has a molecular weight of 239.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-3-methyl-6-methylsulfanylbenzoate is sourced from PubChem (CID 103996560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).