2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid

C17H21BrO3S — CID 74223553

IUPAC2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid
SMILESO=C(O)C(CC(=O)C1(S)CCCCC1)Cc1ccc(Br)cc1
InChIInChI=1S/C17H21BrO3S/c18-14-6-4-12(5-7-14)10-13(16(20)21)11-15(19)17(22)8-2-1-3-9-17/h4-7,13,22H,1-3,8-11H2,(H,20,21)
InChIKeyPSCVHSQFNDCQCN-UHFFFAOYSA-N
MW385.32 g/mol
LogP4.28
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid

2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid (PubChem CID 74223553) has the molecular formula C17H21BrO3S and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid
PubChem CID74223553
Molecular FormulaC17H21BrO3S
Molecular Weight385.32 g/mol
Exact Mass384.04
IUPAC Name2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid
SMILESO=C(O)C(CC(=O)C1(S)CCCCC1)Cc1ccc(Br)cc1
InChIInChI=1S/C17H21BrO3S/c18-14-6-4-12(5-7-14)10-13(16(20)21)11-15(19)17(22)8-2-1-3-9-17/h4-7,13,22H,1-3,8-11H2,(H,20,21)
InChIKeyPSCVHSQFNDCQCN-UHFFFAOYSA-N
XLogP4.28
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 54.28
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]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid (CID 74223553) is 2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid is O=C(O)C(CC(=O)C1(S)CCCCC1)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid?
The InChIKey is PSCVHSQFNDCQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO3S/c18-14-6-4-12(5-7-14)10-13(16(20)21)11-15(19)17(22)8-2-1-3-9-17/h4-7,13,22H,1-3,8-11H2,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid?
2-[(4-bromophenyl)methyl]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid has a molecular weight of 385.32 g/mol, XLogP of 4.28, 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]-4-oxo-4-(1-sulfanylcyclohexyl)butanoic acid is sourced from PubChem (CID 74223553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).