3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid

C12H16BrNO3S — CID 106307599

IUPAC3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCSCCCO)c(Br)c1
InChIInChI=1S/C12H16BrNO3S/c13-10-8-9(12(16)17)2-3-11(10)14-4-7-18-6-1-5-15/h2-3,8,14-15H,1,4-7H2,(H,16,17)
InChIKeyNYQFNCIBEHMIOI-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.67
Rot. Bonds8

About 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid

3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid (PubChem CID 106307599) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
PubChem CID106307599
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCSCCCO)c(Br)c1
InChIInChI=1S/C12H16BrNO3S/c13-10-8-9(12(16)17)2-3-11(10)14-4-7-18-6-1-5-15/h2-3,8,14-15H,1,4-7H2,(H,16,17)
InChIKeyNYQFNCIBEHMIOI-UHFFFAOYSA-N
XLogP2.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
3-amino-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzamide
CID 106309090
2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307607
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
CID 82800454
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
CID 106305441
3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 82801190
3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 82801637
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-[2-(2-amino-5-bromoanilino)ethylsulfanyl]propan-1-ol
CID 106309116
3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid (CID 106307599) is 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCSCCCO)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
The InChIKey is NYQFNCIBEHMIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-10-8-9(12(16)17)2-3-11(10)14-4-7-18-6-1-5-15/h2-3,8,14-15H,1,4-7H2,(H,16,17).
What are the key properties of 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid?
3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid has a molecular weight of 334.24 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid is sourced from PubChem (CID 106307599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).