2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid

C16H15BrO3S — CID 10270297

IUPAC2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid
SMILESO=C(O)c1c(CCS)cccc1OCc1cccc(Br)c1
InChIInChI=1S/C16H15BrO3S/c17-13-5-1-3-11(9-13)10-20-14-6-2-4-12(7-8-21)15(14)16(18)19/h1-6,9,21H,7-8,10H2,(H,18,19)
InChIKeyMIDALKZOSXVTFY-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.20
Rot. Bonds6

About 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid

2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid (PubChem CID 10270297) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid
PubChem CID10270297
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid
SMILESO=C(O)c1c(CCS)cccc1OCc1cccc(Br)c1
InChIInChI=1S/C16H15BrO3S/c17-13-5-1-3-11(9-13)10-20-14-6-2-4-12(7-8-21)15(14)16(18)19/h1-6,9,21H,7-8,10H2,(H,18,19)
InChIKeyMIDALKZOSXVTFY-UHFFFAOYSA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid
CID 87770445
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
CID 89207797
CID 89207797
2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid
CID 87770446
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
5-bromo-2-[(3-bromophenyl)methoxy]benzamide
CID 91683518
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
3-[(3-methylphenyl)methoxy]phthalic acid
CID 66906397
1-[(3-bromophenyl)methoxy]-2,3-difluorobenzene
CID 55145542

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid?
The IUPAC name of 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid (CID 10270297) is 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid is O=C(O)c1c(CCS)cccc1OCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid?
The InChIKey is MIDALKZOSXVTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3S/c17-13-5-1-3-11(9-13)10-20-14-6-2-4-12(7-8-21)15(14)16(18)19/h1-6,9,21H,7-8,10H2,(H,18,19).
What are the key properties of 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid?
2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid has a molecular weight of 367.26 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid is sourced from PubChem (CID 10270297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).