3-methyl-1-thiomorpholin-4-ylbutan-1-one

C9H17NOS — CID 21345372

IUPAC3-methyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(C)CC(=O)N1CCSCC1
InChIInChI=1S/C9H17NOS/c1-8(2)7-9(11)10-3-5-12-6-4-10/h8H,3-7H2,1-2H3
InChIKeyHTNFIEZSEQBEOK-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.61
Rot. Bonds2

About 3-methyl-1-thiomorpholin-4-ylbutan-1-one

3-methyl-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 21345372) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 3-methyl-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-thiomorpholin-4-ylbutan-1-one
PubChem CID21345372
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name3-methyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(C)CC(=O)N1CCSCC1
InChIInChI=1S/C9H17NOS/c1-8(2)7-9(11)10-3-5-12-6-4-10/h8H,3-7H2,1-2H3
InChIKeyHTNFIEZSEQBEOK-UHFFFAOYSA-N
XLogP1.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of 3-methyl-1-thiomorpholin-4-ylbutan-1-one (CID 21345372) is 3-methyl-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for 3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for 3-methyl-1-thiomorpholin-4-ylbutan-1-one is CC(C)CC(=O)N1CCSCC1.
What is the InChIKey of 3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is HTNFIEZSEQBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-8(2)7-9(11)10-3-5-12-6-4-10/h8H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-thiomorpholin-4-ylbutan-1-one?
3-methyl-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 187.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 21345372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).