ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate

C23H29BrO2S2 — CID 57287657

IUPACethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate
SMILESCCOC(=O)C(Br)CC(C)(C)C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C23H29BrO2S2/c1-4-26-21(25)20(24)15-23(2,3)22(27-16-18-11-7-5-8-12-18)28-17-19-13-9-6-10-14-19/h5-14,20,22H,4,15-17H2,1-3H3
InChIKeyVDBBQPHBQJUWIT-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.92
Rot. Bonds11

About ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate

ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate (PubChem CID 57287657) has the molecular formula C23H29BrO2S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate
PubChem CID57287657
Molecular FormulaC23H29BrO2S2
Molecular Weight481.52 g/mol
Exact Mass480.08
IUPAC Nameethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate
SMILESCCOC(=O)C(Br)CC(C)(C)C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C23H29BrO2S2/c1-4-26-21(25)20(24)15-23(2,3)22(27-16-18-11-7-5-8-12-18)28-17-19-13-9-6-10-14-19/h5-14,20,22H,4,15-17H2,1-3H3
InChIKeyVDBBQPHBQJUWIT-UHFFFAOYSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-amino-3-phenylpropanoate;isocyanic acid
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ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
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2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
CID 165001540
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
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2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
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CID 14047005

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate?
The IUPAC name of ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate (CID 57287657) is ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate?
The canonical SMILES for ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate is CCOC(=O)C(Br)CC(C)(C)C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate?
The InChIKey is VDBBQPHBQJUWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrO2S2/c1-4-26-21(25)20(24)15-23(2,3)22(27-16-18-11-7-5-8-12-18)28-17-19-13-9-6-10-14-19/h5-14,20,22H,4,15-17H2,1-3H3.
What are the key properties of ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate?
ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate has a molecular weight of 481.52 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate is sourced from PubChem (CID 57287657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).