3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid

C10H11BrO3S — CID 102765720

IUPAC3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSCCO)c(Br)c1
InChIInChI=1S/C10H11BrO3S/c11-9-5-7(10(13)14)1-2-8(9)6-15-4-3-12/h1-2,5,12H,3-4,6H2,(H,13,14)
InChIKeyXVANQQGDMAIGFK-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.37
Rot. Bonds5

About 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid

3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid (PubChem CID 102765720) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
PubChem CID102765720
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSCCO)c(Br)c1
InChIInChI=1S/C10H11BrO3S/c11-9-5-7(10(13)14)1-2-8(9)6-15-4-3-12/h1-2,5,12H,3-4,6H2,(H,13,14)
InChIKeyXVANQQGDMAIGFK-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
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

3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
CID 102774945
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 107770164
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
3-bromo-4-(3-chloro-2-oxopropyl)benzoic acid
CID 134625366
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid (CID 102765720) is 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSCCO)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid?
The InChIKey is XVANQQGDMAIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c11-9-5-7(10(13)14)1-2-8(9)6-15-4-3-12/h1-2,5,12H,3-4,6H2,(H,13,14).
What are the key properties of 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid?
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid has a molecular weight of 291.17 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 102765720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).