3-nitro-4-(thian-2-ylmethylamino)benzoic acid

C13H16N2O4S — CID 80599823

IUPAC3-nitro-4-(thian-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCCS2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4S/c16-13(17)9-4-5-11(12(7-9)15(18)19)14-8-10-3-1-2-6-20-10/h4-5,7,10,14H,1-3,6,8H2,(H,16,17)
InChIKeyJLEKWFAMHOXWLQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.99
Rot. Bonds5

About 3-nitro-4-(thian-2-ylmethylamino)benzoic acid

3-nitro-4-(thian-2-ylmethylamino)benzoic acid (PubChem CID 80599823) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-nitro-4-(thian-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(thian-2-ylmethylamino)benzoic acid
PubChem CID80599823
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-nitro-4-(thian-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCCS2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4S/c16-13(17)9-4-5-11(12(7-9)15(18)19)14-8-10-3-1-2-6-20-10/h4-5,7,10,14H,1-3,6,8H2,(H,16,17)
InChIKeyJLEKWFAMHOXWLQ-UHFFFAOYSA-N
XLogP2.99
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-nitro-4-(thiolan-2-ylmethylamino)benzamide
CID 82992276
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
4-bromo-5-fluoro-2-nitro-N-(thian-2-ylmethyl)aniline
CID 80613225
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
3-(thian-2-ylmethylamino)benzoic acid
CID 102823211
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
CID 80595320
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine
CID 83067049
2-methyl-6-nitro-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-5-amine
CID 80584256

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(thian-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-nitro-4-(thian-2-ylmethylamino)benzoic acid (CID 80599823) is 3-nitro-4-(thian-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(thian-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-nitro-4-(thian-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCC2CCCCS2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(thian-2-ylmethylamino)benzoic acid?
The InChIKey is JLEKWFAMHOXWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-13(17)9-4-5-11(12(7-9)15(18)19)14-8-10-3-1-2-6-20-10/h4-5,7,10,14H,1-3,6,8H2,(H,16,17).
What are the key properties of 3-nitro-4-(thian-2-ylmethylamino)benzoic acid?
3-nitro-4-(thian-2-ylmethylamino)benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(thian-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 80599823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).