1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one

C13H23NO2S — CID 103595383

IUPAC1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one
SMILESCN1CCSCC1C(=O)CCCC1CCCO1
InChIInChI=1S/C13H23NO2S/c1-14-7-9-17-10-12(14)13(15)6-2-4-11-5-3-8-16-11/h11-12H,2-10H2,1H3
InChIKeyWJVOFIXHRKIZOE-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.95
Rot. Bonds5

About 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one

1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one (PubChem CID 103595383) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one
PubChem CID103595383
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one
SMILESCN1CCSCC1C(=O)CCCC1CCCO1
InChIInChI=1S/C13H23NO2S/c1-14-7-9-17-10-12(14)13(15)6-2-4-11-5-3-8-16-11/h11-12H,2-10H2,1H3
InChIKeyWJVOFIXHRKIZOE-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylthiomorpholin-3-yl)-3-(oxolan-2-yl)propan-1-ol
CID 103595653
1-(2-methylcyclopentyl)-4-(oxolan-2-yl)butan-1-one
CID 107187091
1-(oxolan-2-yl)undecan-4-one
CID 114976697
(4-methylthiomorpholin-3-yl)-(oxan-4-yl)methanone
CID 103595318
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
5-(oxolan-2-yl)pentanamide
CID 67128385
4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol
CID 79955990
4-(oxolan-2-yl)-1-(4-propylcyclohexyl)butan-1-one
CID 65425226
7-(oxolan-2-yl)heptanoic acid
CID 174977398
4-(oxolan-2-ylmethylsulfonyl)thiomorpholine-3-carboxylic acid
CID 82901357
3-ethyl-1-(4-methylthiomorpholin-3-yl)pentan-1-one
CID 103595186
1-[4-(aminomethyl)cyclohexyl]-4-(oxolan-2-yl)butan-1-one
CID 116592511

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one?
The IUPAC name of 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one (CID 103595383) is 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one is CN1CCSCC1C(=O)CCCC1CCCO1.
What is the InChIKey of 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one?
The InChIKey is WJVOFIXHRKIZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-14-7-9-17-10-12(14)13(15)6-2-4-11-5-3-8-16-11/h11-12H,2-10H2,1H3.
What are the key properties of 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one?
1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one has a molecular weight of 257.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 103595383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).