3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate

C14H21NO2S — CID 82095659

IUPAC3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate
SMILESCC(C)CCOC(=O)C(C)Sc1ccccc1N
InChIInChI=1S/C14H21NO2S/c1-10(2)8-9-17-14(16)11(3)18-13-7-5-4-6-12(13)15/h4-7,10-11H,8-9,15H2,1-3H3
InChIKeyKMSSQTMVHCBSEL-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.34
Rot. Bonds6

About 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate

3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate (PubChem CID 82095659) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate
PubChem CID82095659
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate
SMILESCC(C)CCOC(=O)C(C)Sc1ccccc1N
InChIInChI=1S/C14H21NO2S/c1-10(2)8-9-17-14(16)11(3)18-13-7-5-4-6-12(13)15/h4-7,10-11H,8-9,15H2,1-3H3
InChIKeyKMSSQTMVHCBSEL-UHFFFAOYSA-N
XLogP3.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
3-(2-Aminophenylthio)propanoic acid
CID 290499
2-[(2-Acetoxyeth-yl)sulphonyl]aniline
CID 18430337
2-(((2-Aminophenyl)thio)methyl)butanedioic acid
CID 22592715
Methyl 3-[(3-aminophenyl)sulfanyl]propanoate
CID 60877671
2-[(2-Methoxyeth-yl)sulphinyl]aniline
CID 61369378
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
Ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689421
Butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689470
2-Methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
CID 139689648

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate?
The IUPAC name of 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate (CID 82095659) is 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate.
What is the SMILES notation for 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate?
The canonical SMILES for 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate is CC(C)CCOC(=O)C(C)Sc1ccccc1N.
What is the InChIKey of 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate?
The InChIKey is KMSSQTMVHCBSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)8-9-17-14(16)11(3)18-13-7-5-4-6-12(13)15/h4-7,10-11H,8-9,15H2,1-3H3.
What are the key properties of 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate?
3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate has a molecular weight of 267.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(2-aminophenyl)sulfanylpropanoate is sourced from PubChem (CID 82095659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).