3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid

C13H19NO2S — CID 100942381

IUPAC3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid
SMILESCSCCc1c(N)cc(C(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO2S/c1-8(2)9-6-11(13(15)16)10(4-5-17-3)12(14)7-9/h6-8H,4-5,14H2,1-3H3,(H,15,16)
InChIKeyIREHTRHGWXMORV-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.00
Rot. Bonds5

About 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid

3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid (PubChem CID 100942381) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid
PubChem CID100942381
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid
SMILESCSCCc1c(N)cc(C(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO2S/c1-8(2)9-6-11(13(15)16)10(4-5-17-3)12(14)7-9/h6-8H,4-5,14H2,1-3H3,(H,15,16)
InChIKeyIREHTRHGWXMORV-UHFFFAOYSA-N
XLogP3.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid?
The IUPAC name of 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid (CID 100942381) is 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid?
The canonical SMILES for 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid is CSCCc1c(N)cc(C(C)C)cc1C(=O)O.
What is the InChIKey of 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid?
The InChIKey is IREHTRHGWXMORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-8(2)9-6-11(13(15)16)10(4-5-17-3)12(14)7-9/h6-8H,4-5,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid?
3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid has a molecular weight of 253.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-methylsulfanylethyl)-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 100942381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).