3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid

C16H15BrO2S — CID 21224289

IUPAC3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)Sc1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S/c17-13-6-8-14(9-7-13)20-15(11-16(18)19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,18,19)
InChIKeyQOPKPAPKEOEVDH-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.63
Rot. Bonds6

About 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid

3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid (PubChem CID 21224289) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid
PubChem CID21224289
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)Sc1ccc(Br)cc1
InChIInChI=1S/C16H15BrO2S/c17-13-6-8-14(9-7-13)20-15(11-16(18)19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,18,19)
InChIKeyQOPKPAPKEOEVDH-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid (CID 21224289) is 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid is O=C(O)CC(Cc1ccccc1)Sc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid?
The InChIKey is QOPKPAPKEOEVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c17-13-6-8-14(9-7-13)20-15(11-16(18)19)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,18,19).
What are the key properties of 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid?
3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid has a molecular weight of 351.27 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-4-phenylbutanoic acid is sourced from PubChem (CID 21224289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).