2-propan-2-ylthiomorpholin-3-one

C7H13NOS — CID 21152815

IUPAC2-propan-2-ylthiomorpholin-3-one
SMILESCC(C)C1SCCNC1=O
InChIInChI=1S/C7H13NOS/c1-5(2)6-7(9)8-3-4-10-6/h5-6H,3-4H2,1-2H3,(H,8,9)
InChIKeyFRGNXKYPKOQRBU-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.87
Rot. Bonds1

About 2-propan-2-ylthiomorpholin-3-one

2-propan-2-ylthiomorpholin-3-one (PubChem CID 21152815) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 2-propan-2-ylthiomorpholin-3-one.

Molecular Properties

Compound Name2-propan-2-ylthiomorpholin-3-one
PubChem CID21152815
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name2-propan-2-ylthiomorpholin-3-one
SMILESCC(C)C1SCCNC1=O
InChIInChI=1S/C7H13NOS/c1-5(2)6-7(9)8-3-4-10-6/h5-6H,3-4H2,1-2H3,(H,8,9)
InChIKeyFRGNXKYPKOQRBU-UHFFFAOYSA-N
XLogP0.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylthiomorpholin-3-one?
The IUPAC name of 2-propan-2-ylthiomorpholin-3-one (CID 21152815) is 2-propan-2-ylthiomorpholin-3-one.
What is the SMILES notation for 2-propan-2-ylthiomorpholin-3-one?
The canonical SMILES for 2-propan-2-ylthiomorpholin-3-one is CC(C)C1SCCNC1=O.
What is the InChIKey of 2-propan-2-ylthiomorpholin-3-one?
The InChIKey is FRGNXKYPKOQRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-5(2)6-7(9)8-3-4-10-6/h5-6H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-propan-2-ylthiomorpholin-3-one?
2-propan-2-ylthiomorpholin-3-one has a molecular weight of 159.25 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylthiomorpholin-3-one is sourced from PubChem (CID 21152815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).