methylsulfanylmethyl 2-aminobenzoate

C9H11NO2S — CID 67665029

IUPACmethylsulfanylmethyl 2-aminobenzoate
SMILESCSCOC(=O)c1ccccc1N
InChIInChI=1S/C9H11NO2S/c1-13-6-12-9(11)7-4-2-3-5-8(7)10/h2-5H,6,10H2,1H3
InChIKeyNSEUWMOUQPKCTQ-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.75
Rot. Bonds3

About methylsulfanylmethyl 2-aminobenzoate

methylsulfanylmethyl 2-aminobenzoate (PubChem CID 67665029) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methylsulfanylmethyl 2-aminobenzoate.

Molecular Properties

Compound Namemethylsulfanylmethyl 2-aminobenzoate
PubChem CID67665029
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethylsulfanylmethyl 2-aminobenzoate
SMILESCSCOC(=O)c1ccccc1N
InChIInChI=1S/C9H11NO2S/c1-13-6-12-9(11)7-4-2-3-5-8(7)10/h2-5H,6,10H2,1H3
InChIKeyNSEUWMOUQPKCTQ-UHFFFAOYSA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl 2-aminobenzoate
CID 61278385
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
2,2-difluoroethyl 2-aminobenzoate
CID 61321077
dodecyl 2-aminobenzoate
CID 5095316
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
pent-3-enyl 2-aminobenzoate
CID 85151102
(2,2,4,4-tetramethyl-3-oxopentyl) 2-aminobenzoate
CID 100921055
2-(methylsulfanylmethoxy)aniline
CID 71337574
3-hydroxypentyl 2-aminobenzoate
CID 141469821
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
1-hydroxypropyl 2-aminobenzoate
CID 22287850

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 2-aminobenzoate?
The IUPAC name of methylsulfanylmethyl 2-aminobenzoate (CID 67665029) is methylsulfanylmethyl 2-aminobenzoate.
What is the SMILES notation for methylsulfanylmethyl 2-aminobenzoate?
The canonical SMILES for methylsulfanylmethyl 2-aminobenzoate is CSCOC(=O)c1ccccc1N.
What is the InChIKey of methylsulfanylmethyl 2-aminobenzoate?
The InChIKey is NSEUWMOUQPKCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-13-6-12-9(11)7-4-2-3-5-8(7)10/h2-5H,6,10H2,1H3.
What are the key properties of methylsulfanylmethyl 2-aminobenzoate?
methylsulfanylmethyl 2-aminobenzoate has a molecular weight of 197.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 2-aminobenzoate is sourced from PubChem (CID 67665029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).