3-(thian-2-ylmethylamino)benzoic acid

C13H17NO2S — CID 102823211

IUPAC3-(thian-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCC2CCCCS2)c1
InChIInChI=1S/C13H17NO2S/c15-13(16)10-4-3-5-11(8-10)14-9-12-6-1-2-7-17-12/h3-5,8,12,14H,1-2,6-7,9H2,(H,15,16)
InChIKeyIJBPLOJWAXZFPQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.08
Rot. Bonds4

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

3-(thian-2-ylmethylamino)benzoic acid (PubChem CID 102823211) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(thian-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-(thian-2-ylmethylamino)benzoic acid
PubChem CID102823211
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-(thian-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCC2CCCCS2)c1
InChIInChI=1S/C13H17NO2S/c15-13(16)10-4-3-5-11(8-10)14-9-12-6-1-2-7-17-12/h3-5,8,12,14H,1-2,6-7,9H2,(H,15,16)
InChIKeyIJBPLOJWAXZFPQ-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212
4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
CID 80595320
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823120
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
CID 80585485
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325398
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791173

Frequently Asked Questions

What is the IUPAC name of 3-(thian-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-(thian-2-ylmethylamino)benzoic acid (CID 102823211) is 3-(thian-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-(thian-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-(thian-2-ylmethylamino)benzoic acid is O=C(O)c1cccc(NCC2CCCCS2)c1.
What is the InChIKey of 3-(thian-2-ylmethylamino)benzoic acid?
The InChIKey is IJBPLOJWAXZFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-13(16)10-4-3-5-11(8-10)14-9-12-6-1-2-7-17-12/h3-5,8,12,14H,1-2,6-7,9H2,(H,15,16).
What are the key properties of 3-(thian-2-ylmethylamino)benzoic acid?
3-(thian-2-ylmethylamino)benzoic acid has a molecular weight of 251.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 102823211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).