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

C16H21BrO3S — CID 74223620

IUPAC2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid
SMILESCCC(S)(CC)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H21BrO3S/c1-3-16(21,4-2)14(18)10-12(15(19)20)9-11-5-7-13(17)8-6-11/h5-8,12,21H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyHJWDHLGHCCMJEG-UHFFFAOYSA-N
MW373.31 g/mol
LogP4.14
Rot. Bonds8

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

2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid (PubChem CID 74223620) has the molecular formula C16H21BrO3S and a molecular weight of 373.31 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid
PubChem CID74223620
Molecular FormulaC16H21BrO3S
Molecular Weight373.31 g/mol
Exact Mass372.04
IUPAC Name2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid
SMILESCCC(S)(CC)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H21BrO3S/c1-3-16(21,4-2)14(18)10-12(15(19)20)9-11-5-7-13(17)8-6-11/h5-8,12,21H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyHJWDHLGHCCMJEG-UHFFFAOYSA-N
XLogP4.14
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 54.14
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-ethyl-4-oxo-5-sulfanylheptanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid (CID 74223620) is 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid is CCC(S)(CC)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid?
The InChIKey is HJWDHLGHCCMJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3S/c1-3-16(21,4-2)14(18)10-12(15(19)20)9-11-5-7-13(17)8-6-11/h5-8,12,21H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid?
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxo-5-sulfanylheptanoic acid has a molecular weight of 373.31 g/mol, XLogP of 4.14, 8 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-ethyl-4-oxo-5-sulfanylheptanoic acid is sourced from PubChem (CID 74223620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).