2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid

C14H17BrO3S — CID 74223619

IUPAC2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid
SMILESCC(C)(S)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrO3S/c1-14(2,19)12(16)8-10(13(17)18)7-9-3-5-11(15)6-4-9/h3-6,10,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyHUUVCEAYCSEBQJ-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.36
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid

2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid (PubChem CID 74223619) has the molecular formula C14H17BrO3S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid
PubChem CID74223619
Molecular FormulaC14H17BrO3S
Molecular Weight345.26 g/mol
Exact Mass344.01
IUPAC Name2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid
SMILESCC(C)(S)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrO3S/c1-14(2,19)12(16)8-10(13(17)18)7-9-3-5-11(15)6-4-9/h3-6,10,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyHUUVCEAYCSEBQJ-UHFFFAOYSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid (CID 74223619) is 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid is CC(C)(S)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid?
The InChIKey is HUUVCEAYCSEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3S/c1-14(2,19)12(16)8-10(13(17)18)7-9-3-5-11(15)6-4-9/h3-6,10,19H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid?
2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid has a molecular weight of 345.26 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-methyl-4-oxo-5-sulfanylhexanoic acid is sourced from PubChem (CID 74223619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).