3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid

C13H17NO2S — CID 80585481

IUPAC3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC1CCCS1
InChIInChI=1S/C13H17NO2S/c1-9-7-10(13(15)16)4-5-12(9)14-8-11-3-2-6-17-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyNUWNZGGUUUFDQB-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.00
Rot. Bonds4

About 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid

3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid (PubChem CID 80585481) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
PubChem CID80585481
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC1CCCS1
InChIInChI=1S/C13H17NO2S/c1-9-7-10(13(15)16)4-5-12(9)14-8-11-3-2-6-17-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyNUWNZGGUUUFDQB-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
CID 80585485
5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
CID 114895916
2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid
CID 80585375
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
CID 114148427
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
3-(thian-2-ylmethylamino)benzoic acid
CID 102823211
2,6-dimethyl-4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81053777
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
1-[4-(thiolan-2-ylmethylamino)phenyl]ethanone
CID 114468322

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid (CID 80585481) is 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NCC1CCCS1.
What is the InChIKey of 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid?
The InChIKey is NUWNZGGUUUFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-7-10(13(15)16)4-5-12(9)14-8-11-3-2-6-17-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid?
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid has a molecular weight of 251.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 80585481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).