5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid

C10H11BrO3S — CID 114896275

IUPAC5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1SCCCO
InChIInChI=1S/C10H11BrO3S/c11-7-2-3-9(15-5-1-4-12)8(6-7)10(13)14/h2-3,6,12H,1,4-5H2,(H,13,14)
InChIKeyLIFMYTIWZHYJRU-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.62
Rot. Bonds5

About 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid

5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid (PubChem CID 114896275) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
PubChem CID114896275
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1SCCCO
InChIInChI=1S/C10H11BrO3S/c11-7-2-3-9(15-5-1-4-12)8(6-7)10(13)14/h2-3,6,12H,1,4-5H2,(H,13,14)
InChIKeyLIFMYTIWZHYJRU-UHFFFAOYSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66125982
3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66126171
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
5-bromo-2-(5-hydroxypentan-2-ylamino)benzoic acid
CID 114895909
1-[5-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]ethanone
CID 82971690
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426
3-(4-bromophenyl)sulfanylpropan-1-ol
CID 43392834
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid?
The IUPAC name of 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid (CID 114896275) is 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid?
The canonical SMILES for 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid is O=C(O)c1cc(Br)ccc1SCCCO.
What is the InChIKey of 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid?
The InChIKey is LIFMYTIWZHYJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c11-7-2-3-9(15-5-1-4-12)8(6-7)10(13)14/h2-3,6,12H,1,4-5H2,(H,13,14).
What are the key properties of 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid?
5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid has a molecular weight of 291.17 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid is sourced from PubChem (CID 114896275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).