2,2,4-trimethylthiomorpholin-3-one

C7H13NOS — CID 12665975

IUPAC2,2,4-trimethylthiomorpholin-3-one
SMILESCN1CCSC(C)(C)C1=O
InChIInChI=1S/C7H13NOS/c1-7(2)6(9)8(3)4-5-10-7/h4-5H2,1-3H3
InChIKeyVXZOWCKRZMBYOM-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.97
Rot. Bonds

About 2,2,4-trimethylthiomorpholin-3-one

2,2,4-trimethylthiomorpholin-3-one (PubChem CID 12665975) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 2,2,4-trimethylthiomorpholin-3-one.

Molecular Properties

Compound Name2,2,4-trimethylthiomorpholin-3-one
PubChem CID12665975
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name2,2,4-trimethylthiomorpholin-3-one
SMILESCN1CCSC(C)(C)C1=O
InChIInChI=1S/C7H13NOS/c1-7(2)6(9)8(3)4-5-10-7/h4-5H2,1-3H3
InChIKeyVXZOWCKRZMBYOM-UHFFFAOYSA-N
XLogP0.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylthiomorpholin-3-one?
The IUPAC name of 2,2,4-trimethylthiomorpholin-3-one (CID 12665975) is 2,2,4-trimethylthiomorpholin-3-one.
What is the SMILES notation for 2,2,4-trimethylthiomorpholin-3-one?
The canonical SMILES for 2,2,4-trimethylthiomorpholin-3-one is CN1CCSC(C)(C)C1=O.
What is the InChIKey of 2,2,4-trimethylthiomorpholin-3-one?
The InChIKey is VXZOWCKRZMBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(2)6(9)8(3)4-5-10-7/h4-5H2,1-3H3.
What are the key properties of 2,2,4-trimethylthiomorpholin-3-one?
2,2,4-trimethylthiomorpholin-3-one has a molecular weight of 159.25 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylthiomorpholin-3-one is sourced from PubChem (CID 12665975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).