3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid

C14H19NO3S — CID 124681406

IUPAC3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN[C@@H]2CCCSC2)c1
InChIInChI=1S/C14H19NO3S/c16-14(17)11-3-1-5-13(9-11)18-7-6-15-12-4-2-8-19-10-12/h1,3,5,9,12,15H,2,4,6-8,10H2,(H,16,17)/t12-/m1/s1
InChIKeyYMFREBIXATUFGI-GFCCVEGCSA-N
MW281.38 g/mol
LogP2.25
Rot. Bonds6

About 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid

3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid (PubChem CID 124681406) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
PubChem CID124681406
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN[C@@H]2CCCSC2)c1
InChIInChI=1S/C14H19NO3S/c16-14(17)11-3-1-5-13(9-11)18-7-6-15-12-4-2-8-19-10-12/h1,3,5,9,12,15H,2,4,6-8,10H2,(H,16,17)/t12-/m1/s1
InChIKeyYMFREBIXATUFGI-GFCCVEGCSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
CID 103255893
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
3-[2-[(3-methoxycyclobutyl)amino]ethoxy]benzoic acid
CID 114120000
3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
CID 103264357
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
CID 103248577
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
CID 103256699
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid (CID 124681406) is 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCN[C@@H]2CCCSC2)c1.
What is the InChIKey of 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid?
The InChIKey is YMFREBIXATUFGI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-14(17)11-3-1-5-13(9-11)18-7-6-15-12-4-2-8-19-10-12/h1,3,5,9,12,15H,2,4,6-8,10H2,(H,16,17)/t12-/m1/s1.
What are the key properties of 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid?
3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 124681406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).