5-bromo-2-(thiolan-3-ylamino)benzoic acid

C11H12BrNO2S — CID 103064834

IUPAC5-bromo-2-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC1CCSC1
InChIInChI=1S/C11H12BrNO2S/c12-7-1-2-10(9(5-7)11(14)15)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeyPAFFXFIOTDOPGG-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.06
Rot. Bonds3

About 5-bromo-2-(thiolan-3-ylamino)benzoic acid

5-bromo-2-(thiolan-3-ylamino)benzoic acid (PubChem CID 103064834) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 5-bromo-2-(thiolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(thiolan-3-ylamino)benzoic acid
PubChem CID103064834
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name5-bromo-2-(thiolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC1CCSC1
InChIInChI=1S/C11H12BrNO2S/c12-7-1-2-10(9(5-7)11(14)15)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeyPAFFXFIOTDOPGG-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
2-amino-3-(thiolan-3-ylamino)benzoic acid
CID 103064516
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356
2-chloro-5-(thiolan-3-ylamino)benzoic acid
CID 43736227
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
4-fluoro-3-(thiolan-3-ylamino)benzamide
CID 43700954
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
2-fluoro-5-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063366
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
CID 114895916

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(thiolan-3-ylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(thiolan-3-ylamino)benzoic acid (CID 103064834) is 5-bromo-2-(thiolan-3-ylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(thiolan-3-ylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(thiolan-3-ylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NC1CCSC1.
What is the InChIKey of 5-bromo-2-(thiolan-3-ylamino)benzoic acid?
The InChIKey is PAFFXFIOTDOPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c12-7-1-2-10(9(5-7)11(14)15)13-8-3-4-16-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15).
What are the key properties of 5-bromo-2-(thiolan-3-ylamino)benzoic acid?
5-bromo-2-(thiolan-3-ylamino)benzoic acid has a molecular weight of 302.19 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(thiolan-3-ylamino)benzoic acid is sourced from PubChem (CID 103064834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).