propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate

C13H19NO2S — CID 82095653

IUPACpropan-2-yl 2-(2-aminophenyl)sulfanylbutanoate
SMILESCCC(Sc1ccccc1N)C(=O)OC(C)C
InChIInChI=1S/C13H19NO2S/c1-4-11(13(15)16-9(2)3)17-12-8-6-5-7-10(12)14/h5-9,11H,4,14H2,1-3H3
InChIKeySQIRDEBCSOCCHP-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.09
Rot. Bonds5

About propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate

propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate (PubChem CID 82095653) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-aminophenyl)sulfanylbutanoate
PubChem CID82095653
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namepropan-2-yl 2-(2-aminophenyl)sulfanylbutanoate
SMILESCCC(Sc1ccccc1N)C(=O)OC(C)C
InChIInChI=1S/C13H19NO2S/c1-4-11(13(15)16-9(2)3)17-12-8-6-5-7-10(12)14/h5-9,11H,4,14H2,1-3H3
InChIKeySQIRDEBCSOCCHP-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.09
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

ethyl 2-(2H-1,4-benzothiazin-3-yl)acetate
CID 365879
Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
3-(2-Aminophenylthio)propanoic acid
CID 290499
2-[(2-Acetoxyeth-yl)sulphonyl]aniline
CID 18430337
Methyl 3-[(3-aminophenyl)sulfanyl]propanoate
CID 60877671
2-[(2-Methoxyeth-yl)sulphinyl]aniline
CID 61369378
Ethyl 3-methyl-2H-1,4-benzothiazine-2-carboxylate
CID 365857
Methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303820
Ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
2-Fluoro-5-(2-methoxycarbonylethylthio)aniline
CID 68513968
3-(4-Amino-3-fluorophenyl)sulfanyloxolan-2-one
CID 79141901
Butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689470

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate?
The IUPAC name of propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate (CID 82095653) is propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate is CCC(Sc1ccccc1N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate?
The InChIKey is SQIRDEBCSOCCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-11(13(15)16-9(2)3)17-12-8-6-5-7-10(12)14/h5-9,11H,4,14H2,1-3H3.
What are the key properties of propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate?
propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate has a molecular weight of 253.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-aminophenyl)sulfanylbutanoate is sourced from PubChem (CID 82095653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).