methyl 2-methyl-5-(methylsulfanylamino)benzoate

C10H13NO2S — CID 144982540

IUPACmethyl 2-methyl-5-(methylsulfanylamino)benzoate
SMILESCOC(=O)c1cc(NSC)ccc1C
InChIInChI=1S/C10H13NO2S/c1-7-4-5-8(11-14-3)6-9(7)10(12)13-2/h4-6,11H,1-3H3
InChIKeyOLXUKIIQVUWDQU-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-methyl-5-(methylsulfanylamino)benzoate

methyl 2-methyl-5-(methylsulfanylamino)benzoate (PubChem CID 144982540) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl 2-methyl-5-(methylsulfanylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(methylsulfanylamino)benzoate
PubChem CID144982540
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 2-methyl-5-(methylsulfanylamino)benzoate
SMILESCOC(=O)c1cc(NSC)ccc1C
InChIInChI=1S/C10H13NO2S/c1-7-4-5-8(11-14-3)6-9(7)10(12)13-2/h4-6,11H,1-3H3
InChIKeyOLXUKIIQVUWDQU-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(methylsulfanylamino)benzoate?
The IUPAC name of methyl 2-methyl-5-(methylsulfanylamino)benzoate (CID 144982540) is methyl 2-methyl-5-(methylsulfanylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-5-(methylsulfanylamino)benzoate?
The canonical SMILES for methyl 2-methyl-5-(methylsulfanylamino)benzoate is COC(=O)c1cc(NSC)ccc1C.
What is the InChIKey of methyl 2-methyl-5-(methylsulfanylamino)benzoate?
The InChIKey is OLXUKIIQVUWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7-4-5-8(11-14-3)6-9(7)10(12)13-2/h4-6,11H,1-3H3.
What are the key properties of methyl 2-methyl-5-(methylsulfanylamino)benzoate?
methyl 2-methyl-5-(methylsulfanylamino)benzoate has a molecular weight of 211.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(methylsulfanylamino)benzoate is sourced from PubChem (CID 144982540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).