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

C12H15BrO3S — CID 115381789

IUPAC4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
SMILESCCOCCCSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H15BrO3S/c1-2-16-6-3-7-17-11-8-9(13)4-5-10(11)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyBDMVEMNYQOQMIO-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.67
Rot. Bonds7

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

4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid (PubChem CID 115381789) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
PubChem CID115381789
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
SMILESCCOCCCSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H15BrO3S/c1-2-16-6-3-7-17-11-8-9(13)4-5-10(11)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyBDMVEMNYQOQMIO-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262244
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
CID 114896275
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid?
The IUPAC name of 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid (CID 115381789) is 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid is CCOCCCSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid?
The InChIKey is BDMVEMNYQOQMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-2-16-6-3-7-17-11-8-9(13)4-5-10(11)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid?
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid has a molecular weight of 319.22 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid is sourced from PubChem (CID 115381789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).