benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate

C23H36O4S2 — CID 142135612

IUPACbenzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate
SMILESCC(C)(CC=O)CCSCCS(=O)CCC(C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H36O4S2/c1-22(2,10-13-24)11-14-28-15-17-29(26)16-12-23(3,4)18-21(25)27-19-20-8-6-5-7-9-20/h5-9,13H,10-12,14-19H2,1-4H3
InChIKeyMZIGGTIWKGKFIA-UHFFFAOYSA-N
MW440.67 g/mol
LogP5.02
Rot. Bonds15

About benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate

benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate (PubChem CID 142135612) has the molecular formula C23H36O4S2 and a molecular weight of 440.67 g/mol. Its IUPAC name is benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate.

Molecular Properties

Compound Namebenzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate
PubChem CID142135612
Molecular FormulaC23H36O4S2
Molecular Weight440.67 g/mol
Exact Mass440.21
IUPAC Namebenzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate
SMILESCC(C)(CC=O)CCSCCS(=O)CCC(C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H36O4S2/c1-22(2,10-13-24)11-14-28-15-17-29(26)16-12-23(3,4)18-21(25)27-19-20-8-6-5-7-9-20/h5-9,13H,10-12,14-19H2,1-4H3
InChIKeyMZIGGTIWKGKFIA-UHFFFAOYSA-N
XLogP5.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
CID 20633601
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
5-[2-(4-carboxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoic acid;5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanal;methyl 5-[2-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate;phenyl 5-[2-(3,3-dimethyl-5-oxo-5-phenoxypentyl)sulfanylethylsulfanyl]-3,3-dimethylpentanoate
CID 161425114
4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
CID 18752649
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
CID 132522279
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
benzyl 2-(2-hydroxyethylsulfinyl)acetate
CID 123117305
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate?
The IUPAC name of benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate (CID 142135612) is benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate.
What is the SMILES notation for benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate?
The canonical SMILES for benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate is CC(C)(CC=O)CCSCCS(=O)CCC(C)(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate?
The InChIKey is MZIGGTIWKGKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4S2/c1-22(2,10-13-24)11-14-28-15-17-29(26)16-12-23(3,4)18-21(25)27-19-20-8-6-5-7-9-20/h5-9,13H,10-12,14-19H2,1-4H3.
What are the key properties of benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate?
benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate has a molecular weight of 440.67 g/mol, XLogP of 5.02, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate is sourced from PubChem (CID 142135612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).