benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate

C16H20O6S — CID 166506043

IUPACbenzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate
SMILESCC(C)(CSC(COC=O)OC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O6S/c1-16(2,10-23-14(22-12-18)9-20-11-17)15(19)21-8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3
InChIKeyDFZFQWKFWLNCQI-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.16
Rot. Bonds11

About benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate

benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate (PubChem CID 166506043) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate
PubChem CID166506043
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Namebenzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate
SMILESCC(C)(CSC(COC=O)OC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O6S/c1-16(2,10-23-14(22-12-18)9-20-11-17)15(19)21-8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3
InChIKeyDFZFQWKFWLNCQI-UHFFFAOYSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate?
The IUPAC name of benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate (CID 166506043) is benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate?
The canonical SMILES for benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate is CC(C)(CSC(COC=O)OC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate?
The InChIKey is DFZFQWKFWLNCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S/c1-16(2,10-23-14(22-12-18)9-20-11-17)15(19)21-8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3.
What are the key properties of benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate?
benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate has a molecular weight of 340.40 g/mol, XLogP of 2.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,2-diformyloxyethylsulfanyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 166506043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).