4-butyl-5-methylthiomorpholin-3-one

C9H17NOS — CID 57010732

IUPAC4-butyl-5-methylthiomorpholin-3-one
SMILESCCCCN1C(=O)CSCC1C
InChIInChI=1S/C9H17NOS/c1-3-4-5-10-8(2)6-12-7-9(10)11/h8H,3-7H2,1-2H3
InChIKeyYPMYQOPWHJOIFB-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.75
Rot. Bonds3

About 4-butyl-5-methylthiomorpholin-3-one

4-butyl-5-methylthiomorpholin-3-one (PubChem CID 57010732) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 4-butyl-5-methylthiomorpholin-3-one.

Molecular Properties

Compound Name4-butyl-5-methylthiomorpholin-3-one
PubChem CID57010732
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name4-butyl-5-methylthiomorpholin-3-one
SMILESCCCCN1C(=O)CSCC1C
InChIInChI=1S/C9H17NOS/c1-3-4-5-10-8(2)6-12-7-9(10)11/h8H,3-7H2,1-2H3
InChIKeyYPMYQOPWHJOIFB-UHFFFAOYSA-N
XLogP1.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Butyrylthiomorpholine
CID 784954
2-Cyclohexylsulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 5203813
1-Acetyl-4-(tetrahydro-3-thienyl)piperazine
CID 6456386
N-cyclopropyl-2-(2-ethylthiomorpholin-4-yl)-N-methylacetamide
CID 71988545
2-fluoro-1-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]ethanone
CID 169997336
2-Methyl-3-athyl-4-acetylthiomorpholin
CID 12517847
2-Methyl-3-athyl-4-cyanacetyl-thiomorpholin
CID 12517878
1-(2,3-Dimethylthiomorpholin-4-yl)-2,2-difluoroethanone
CID 103516088
1-(2-Ethylthiomorpholin-4-yl)-2,2-difluoroethanone
CID 103516089
1-(2,3-Dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
CID 115634505
1-(2-Ethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
CID 115661631
3,3,3-Trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one
CID 126781695

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-methylthiomorpholin-3-one?
The IUPAC name of 4-butyl-5-methylthiomorpholin-3-one (CID 57010732) is 4-butyl-5-methylthiomorpholin-3-one.
What is the SMILES notation for 4-butyl-5-methylthiomorpholin-3-one?
The canonical SMILES for 4-butyl-5-methylthiomorpholin-3-one is CCCCN1C(=O)CSCC1C.
What is the InChIKey of 4-butyl-5-methylthiomorpholin-3-one?
The InChIKey is YPMYQOPWHJOIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-3-4-5-10-8(2)6-12-7-9(10)11/h8H,3-7H2,1-2H3.
What are the key properties of 4-butyl-5-methylthiomorpholin-3-one?
4-butyl-5-methylthiomorpholin-3-one has a molecular weight of 187.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methylthiomorpholin-3-one is sourced from PubChem (CID 57010732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).