methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate

C13H24O3S — CID 114621054

IUPACmethyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)SC1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H24O3S/c1-9(7-11(14)15-6)17-10-8-12(2,3)16-13(10,4)5/h9-10H,7-8H2,1-6H3
InChIKeyYUHSAWPNJYMLFI-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.02
Rot. Bonds4

About methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate

methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate (PubChem CID 114621054) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate
PubChem CID114621054
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Namemethyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)SC1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H24O3S/c1-9(7-11(14)15-6)17-10-8-12(2,3)16-13(10,4)5/h9-10H,7-8H2,1-6H3
InChIKeyYUHSAWPNJYMLFI-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate?
The IUPAC name of methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate (CID 114621054) is methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate is COC(=O)CC(C)SC1CC(C)(C)OC1(C)C.
What is the InChIKey of methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate?
The InChIKey is YUHSAWPNJYMLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-9(7-11(14)15-6)17-10-8-12(2,3)16-13(10,4)5/h9-10H,7-8H2,1-6H3.
What are the key properties of methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate?
methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate has a molecular weight of 260.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,5,5-tetramethyloxolan-3-yl)sulfanylbutanoate is sourced from PubChem (CID 114621054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).