methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate

C14H21NO2S — CID 103087420

IUPACmethyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
SMILESCOC(=O)c1cc(C)ccc1NCCCCSC
InChIInChI=1S/C14H21NO2S/c1-11-6-7-13(12(10-11)14(16)17-2)15-8-4-5-9-18-3/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyZKLRLROZWXKUCB-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.34
Rot. Bonds7

About methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate

methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate (PubChem CID 103087420) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
PubChem CID103087420
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
SMILESCOC(=O)c1cc(C)ccc1NCCCCSC
InChIInChI=1S/C14H21NO2S/c1-11-6-7-13(12(10-11)14(16)17-2)15-8-4-5-9-18-3/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyZKLRLROZWXKUCB-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(3-methylsulfanylpropyl)-2-(propylamino)benzamide
CID 63962306
methyl 5-methyl-2-(prop-2-enylamino)benzoate
CID 45089729
methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803059
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445
tert-butyl N-[4-methoxy-2-(4-methylsulfanylbutylamino)phenyl]carbamate
CID 107239738
2-(butylamino)-5-methylbenzoic acid
CID 18802498
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate?
The IUPAC name of methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate (CID 103087420) is methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate.
What is the SMILES notation for methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate?
The canonical SMILES for methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate is COC(=O)c1cc(C)ccc1NCCCCSC.
What is the InChIKey of methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate?
The InChIKey is ZKLRLROZWXKUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-6-7-13(12(10-11)14(16)17-2)15-8-4-5-9-18-3/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate?
methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate has a molecular weight of 267.39 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate is sourced from PubChem (CID 103087420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).