methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate

C12H17NO2S — CID 79391258

IUPACmethyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Sc1ccccc1N
InChIInChI=1S/C12H17NO2S/c1-8(12(14)15-3)9(2)16-11-7-5-4-6-10(11)13/h4-9H,13H2,1-3H3
InChIKeyBQTTWBMGRYMYHF-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.56
Rot. Bonds4

About methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate

methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate (PubChem CID 79391258) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate
PubChem CID79391258
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Sc1ccccc1N
InChIInChI=1S/C12H17NO2S/c1-8(12(14)15-3)9(2)16-11-7-5-4-6-10(11)13/h4-9H,13H2,1-3H3
InChIKeyBQTTWBMGRYMYHF-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate?
The IUPAC name of methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate (CID 79391258) is methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate.
What is the SMILES notation for methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate?
The canonical SMILES for methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate is COC(=O)C(C)C(C)Sc1ccccc1N.
What is the InChIKey of methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate?
The InChIKey is BQTTWBMGRYMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(12(14)15-3)9(2)16-11-7-5-4-6-10(11)13/h4-9H,13H2,1-3H3.
What are the key properties of methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate?
methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate has a molecular weight of 239.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminophenyl)sulfanyl-2-methylbutanoate is sourced from PubChem (CID 79391258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).