3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid

C14H19NO3S2 — CID 103264357

IUPAC3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCC2CSCCS2)c1
InChIInChI=1S/C14H19NO3S2/c16-14(17)11-2-1-3-12(8-11)18-5-4-15-9-13-10-19-6-7-20-13/h1-3,8,13,15H,4-7,9-10H2,(H,16,17)
InChIKeySCLQKJXEKAJKIC-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.20
Rot. Bonds7

About 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid

3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid (PubChem CID 103264357) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
PubChem CID103264357
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCC2CSCCS2)c1
InChIInChI=1S/C14H19NO3S2/c16-14(17)11-2-1-3-12(8-11)18-5-4-15-9-13-10-19-6-7-20-13/h1-3,8,13,15H,4-7,9-10H2,(H,16,17)
InChIKeySCLQKJXEKAJKIC-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
CID 124681406
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid
CID 103236004
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-(difluoromethoxy)-N-(1,4-dithian-2-ylmethyl)benzamide
CID 122150276
3-(difluoromethoxy)-N-[[(2S)-1,4-dithian-2-yl]methyl]benzamide
CID 124609151
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
CID 103255893
3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid
CID 103260315
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
CID 113489320
1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 103744771
3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
CID 103243232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid (CID 103264357) is 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid is O=C(O)c1cccc(OCCNCC2CSCCS2)c1.
What is the InChIKey of 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid?
The InChIKey is SCLQKJXEKAJKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c16-14(17)11-2-1-3-12(8-11)18-5-4-15-9-13-10-19-6-7-20-13/h1-3,8,13,15H,4-7,9-10H2,(H,16,17).
What are the key properties of 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid?
3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid has a molecular weight of 313.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103264357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).