4-bromo-5-phenylsulfanylpentanoic acid

C11H13BrO2S — CID 86161671

IUPAC4-bromo-5-phenylsulfanylpentanoic acid
SMILESO=C(O)CCC(Br)CSc1ccccc1
InChIInChI=1S/C11H13BrO2S/c12-9(6-7-11(13)14)8-15-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14)
InChIKeyAGMGYSQAJXDNFV-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.41
Rot. Bonds6

About 4-bromo-5-phenylsulfanylpentanoic acid

4-bromo-5-phenylsulfanylpentanoic acid (PubChem CID 86161671) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 4-bromo-5-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name4-bromo-5-phenylsulfanylpentanoic acid
PubChem CID86161671
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name4-bromo-5-phenylsulfanylpentanoic acid
SMILESO=C(O)CCC(Br)CSc1ccccc1
InChIInChI=1S/C11H13BrO2S/c12-9(6-7-11(13)14)8-15-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14)
InChIKeyAGMGYSQAJXDNFV-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
2,3-dibromopropylsulfanylbenzene
CID 102184540
2-bromohexylsulfanylbenzene
CID 15892245
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
6-hydroxy-2-methyl-7-phenylsulfanylheptan-3-one
CID 10682258
11-phenylsulfanylundecanoic acid
CID 4109674
5-bromo-5-phenylpentanoic acid
CID 174858341
(2S)-2-phenyl-3-phenylsulfanylpropanamide
CID 59979029
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
3-hydroxy-4-phenylsulfanylbutanoate
CID 22646094

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-phenylsulfanylpentanoic acid?
The IUPAC name of 4-bromo-5-phenylsulfanylpentanoic acid (CID 86161671) is 4-bromo-5-phenylsulfanylpentanoic acid.
What is the SMILES notation for 4-bromo-5-phenylsulfanylpentanoic acid?
The canonical SMILES for 4-bromo-5-phenylsulfanylpentanoic acid is O=C(O)CCC(Br)CSc1ccccc1.
What is the InChIKey of 4-bromo-5-phenylsulfanylpentanoic acid?
The InChIKey is AGMGYSQAJXDNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c12-9(6-7-11(13)14)8-15-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14).
What are the key properties of 4-bromo-5-phenylsulfanylpentanoic acid?
4-bromo-5-phenylsulfanylpentanoic acid has a molecular weight of 289.19 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-phenylsulfanylpentanoic acid is sourced from PubChem (CID 86161671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).