3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid

C13H18BrNO2S — CID 82802188

IUPAC3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid
SMILESCCN(CC)CCSc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-3-15(4-2)7-8-18-12-6-5-10(13(16)17)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyAJKKFPAFWUQQJT-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.58
Rot. Bonds7

About 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid

3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid (PubChem CID 82802188) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid
PubChem CID82802188
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid
SMILESCCN(CC)CCSc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO2S/c1-3-15(4-2)7-8-18-12-6-5-10(13(16)17)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyAJKKFPAFWUQQJT-UHFFFAOYSA-N
XLogP3.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757940
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid
CID 82787063
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 102767285
[3-chloro-4-[2-(diethylamino)ethylsulfanyl]phenyl]methanol
CID 81159576
(E)-3-[3-acetamido-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 42613822
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
2-[2-(diethylamino)ethylsulfanyl]-5-iodoaniline
CID 66079996

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid (CID 82802188) is 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid is CCN(CC)CCSc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid?
The InChIKey is AJKKFPAFWUQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-3-15(4-2)7-8-18-12-6-5-10(13(16)17)9-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid?
3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid has a molecular weight of 332.26 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(diethylamino)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 82802188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).