2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid

C16H15BrO2S — CID 91877682

IUPAC2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
SMILESCCc1ccc(Sc2ccc(Br)cc2)cc1CC(=O)O
InChIInChI=1S/C16H15BrO2S/c1-2-11-3-6-15(9-12(11)10-16(18)19)20-14-7-4-13(17)5-8-14/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyDNIXFWZVASTOQS-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.79
Rot. Bonds5

About 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid

2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid (PubChem CID 91877682) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
PubChem CID91877682
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
SMILESCCc1ccc(Sc2ccc(Br)cc2)cc1CC(=O)O
InChIInChI=1S/C16H15BrO2S/c1-2-11-3-6-15(9-12(11)10-16(18)19)20-14-7-4-13(17)5-8-14/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyDNIXFWZVASTOQS-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(4-bromophenyl)sulfanyl-2-hydroxyphenyl]acetic acid
CID 91877621
2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
4-(4-bromophenyl)sulfanyl-2-ethylaniline
CID 91877338
4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
CID 91877189
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid
CID 91877326
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
CID 91878952
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid?
The IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid (CID 91877682) is 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid?
The canonical SMILES for 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid is CCc1ccc(Sc2ccc(Br)cc2)cc1CC(=O)O.
What is the InChIKey of 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid?
The InChIKey is DNIXFWZVASTOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-2-11-3-6-15(9-12(11)10-16(18)19)20-14-7-4-13(17)5-8-14/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid?
2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid has a molecular weight of 351.27 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid is sourced from PubChem (CID 91877682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).