[2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate

C14H24O4S — CID 23561919

IUPAC[2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)CSC1CCOC1=O
InChIInChI=1S/C14H24O4S/c1-6-13(2,3)12(16)18-14(4,5)9-19-10-7-8-17-11(10)15/h10H,6-9H2,1-5H3
InChIKeyNDEDBNKHOGSIRY-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.79
Rot. Bonds6

About [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate

[2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 23561919) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate
PubChem CID23561919
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name[2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)CSC1CCOC1=O
InChIInChI=1S/C14H24O4S/c1-6-13(2,3)12(16)18-14(4,5)9-19-10-7-8-17-11(10)15/h10H,6-9H2,1-5H3
InChIKeyNDEDBNKHOGSIRY-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate (CID 23561919) is [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)CSC1CCOC1=O.
What is the InChIKey of [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is NDEDBNKHOGSIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-6-13(2,3)12(16)18-14(4,5)9-19-10-7-8-17-11(10)15/h10H,6-9H2,1-5H3.
What are the key properties of [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate?
[2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 288.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-oxooxolan-3-yl)sulfanylpropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 23561919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).