5-amino-2-(thietan-3-yl)benzoic acid

C10H11NO2S — CID 84677079

IUPAC5-amino-2-(thietan-3-yl)benzoic acid
SMILESNc1ccc(C2CSC2)c(C(=O)O)c1
InChIInChI=1S/C10H11NO2S/c11-7-1-2-8(6-4-14-5-6)9(3-7)10(12)13/h1-3,6H,4-5,11H2,(H,12,13)
InChIKeyCYZXWQSJWOTVMK-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.80
Rot. Bonds2

About 5-amino-2-(thietan-3-yl)benzoic acid

5-amino-2-(thietan-3-yl)benzoic acid (PubChem CID 84677079) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 5-amino-2-(thietan-3-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(thietan-3-yl)benzoic acid
PubChem CID84677079
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name5-amino-2-(thietan-3-yl)benzoic acid
SMILESNc1ccc(C2CSC2)c(C(=O)O)c1
InChIInChI=1S/C10H11NO2S/c11-7-1-2-8(6-4-14-5-6)9(3-7)10(12)13/h1-3,6H,4-5,11H2,(H,12,13)
InChIKeyCYZXWQSJWOTVMK-UHFFFAOYSA-N
XLogP1.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.80
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 5-amino-2-(thietan-3-yl)benzoic acid?
The IUPAC name of 5-amino-2-(thietan-3-yl)benzoic acid (CID 84677079) is 5-amino-2-(thietan-3-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(thietan-3-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(thietan-3-yl)benzoic acid is Nc1ccc(C2CSC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(thietan-3-yl)benzoic acid?
The InChIKey is CYZXWQSJWOTVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c11-7-1-2-8(6-4-14-5-6)9(3-7)10(12)13/h1-3,6H,4-5,11H2,(H,12,13).
What are the key properties of 5-amino-2-(thietan-3-yl)benzoic acid?
5-amino-2-(thietan-3-yl)benzoic acid has a molecular weight of 209.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(thietan-3-yl)benzoic acid is sourced from PubChem (CID 84677079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).