2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one

C14H25NO4S2 — CID 79914905

IUPAC2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one
SMILESCC1(C)OC(C)(C)C(CN2CCSCC2S(C)(=O)=O)C1=O
InChIInChI=1S/C14H25NO4S2/c1-13(2)10(12(16)14(3,4)19-13)8-15-6-7-20-9-11(15)21(5,17)18/h10-11H,6-9H2,1-5H3
InChIKeyIUZUAAJCZRWDNV-UHFFFAOYSA-N
MW335.49 g/mol
LogP1.18
Rot. Bonds3

About 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one

2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one (PubChem CID 79914905) has the molecular formula C14H25NO4S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one
PubChem CID79914905
Molecular FormulaC14H25NO4S2
Molecular Weight335.49 g/mol
Exact Mass335.12
IUPAC Name2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one
SMILESCC1(C)OC(C)(C)C(CN2CCSCC2S(C)(=O)=O)C1=O
InChIInChI=1S/C14H25NO4S2/c1-13(2)10(12(16)14(3,4)19-13)8-15-6-7-20-9-11(15)21(5,17)18/h10-11H,6-9H2,1-5H3
InChIKeyIUZUAAJCZRWDNV-UHFFFAOYSA-N
XLogP1.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one?
The IUPAC name of 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one (CID 79914905) is 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one.
What is the SMILES notation for 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one?
The canonical SMILES for 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one is CC1(C)OC(C)(C)C(CN2CCSCC2S(C)(=O)=O)C1=O.
What is the InChIKey of 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one?
The InChIKey is IUZUAAJCZRWDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S2/c1-13(2)10(12(16)14(3,4)19-13)8-15-6-7-20-9-11(15)21(5,17)18/h10-11H,6-9H2,1-5H3.
What are the key properties of 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one?
2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one has a molecular weight of 335.49 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-4-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-one is sourced from PubChem (CID 79914905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).