ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate

C14H20O4S2 — CID 15323079

IUPACethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
SMILESCCOC(=O)C(SC)(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S2/c1-5-18-13(15)14(19-4,11(2)3)20(16,17)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
InChIKeyNEUDKWWKTKXFLD-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate

ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate (PubChem CID 15323079) has the molecular formula C14H20O4S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
PubChem CID15323079
Molecular FormulaC14H20O4S2
Molecular Weight316.44 g/mol
Exact Mass316.08
IUPAC Nameethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
SMILESCCOC(=O)C(SC)(C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S2/c1-5-18-13(15)14(19-4,11(2)3)20(16,17)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3
InChIKeyNEUDKWWKTKXFLD-UHFFFAOYSA-N
XLogP2.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl N-(benzenesulfonyl)-N-propan-2-ylcarbamate
CID 54135692
ethyl 2-phenylsulfonothioyloxyacetate
CID 23464249
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate (CID 15323079) is ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate is CCOC(=O)C(SC)(C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate?
The InChIKey is NEUDKWWKTKXFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S2/c1-5-18-13(15)14(19-4,11(2)3)20(16,17)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate?
ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate has a molecular weight of 316.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate is sourced from PubChem (CID 15323079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).