3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid

C11H15NO3S — CID 107771494

IUPAC3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid
SMILESCC(O)C(C)Sc1c(N)cccc1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-6(13)7(2)16-10-8(11(14)15)4-3-5-9(10)12/h3-7,13H,12H2,1-2H3,(H,14,15)
InChIKeyUGMDJAZLJBEYFW-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.83
Rot. Bonds4

About 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid

3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid (PubChem CID 107771494) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid
PubChem CID107771494
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid
SMILESCC(O)C(C)Sc1c(N)cccc1C(=O)O
InChIInChI=1S/C11H15NO3S/c1-6(13)7(2)16-10-8(11(14)15)4-3-5-9(10)12/h3-7,13H,12H2,1-2H3,(H,14,15)
InChIKeyUGMDJAZLJBEYFW-UHFFFAOYSA-N
XLogP1.83
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.83
H-Bond Donors ≤ 53
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 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid (CID 107771494) is 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid is CC(O)C(C)Sc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid?
The InChIKey is UGMDJAZLJBEYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-6(13)7(2)16-10-8(11(14)15)4-3-5-9(10)12/h3-7,13H,12H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid?
3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 107771494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).