3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid

C16H12BrNO2S — CID 102765934

IUPAC3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2cc3ccccc3[nH]2)c(Br)c1
InChIInChI=1S/C16H12BrNO2S/c17-13-7-11(16(19)20)5-6-12(13)9-21-15-8-10-3-1-2-4-14(10)18-15/h1-8,18H,9H2,(H,19,20)
InChIKeyDZEFRECSFPRCTJ-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.92
Rot. Bonds4

About 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid

3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 102765934) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid
PubChem CID102765934
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2cc3ccccc3[nH]2)c(Br)c1
InChIInChI=1S/C16H12BrNO2S/c17-13-7-11(16(19)20)5-6-12(13)9-21-15-8-10-3-1-2-4-14(10)18-15/h1-8,18H,9H2,(H,19,20)
InChIKeyDZEFRECSFPRCTJ-UHFFFAOYSA-N
XLogP4.92
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-hydroxy-4-(1H-indol-2-ylsulfanyl)butanoic acid
CID 82776961
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid (CID 102765934) is 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2cc3ccccc3[nH]2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is DZEFRECSFPRCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c17-13-7-11(16(19)20)5-6-12(13)9-21-15-8-10-3-1-2-4-14(10)18-15/h1-8,18H,9H2,(H,19,20).
What are the key properties of 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid?
3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 362.25 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 102765934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).