3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one

C10H19NOS2 — CID 107030389

IUPAC3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCSCC1C
InChIInChI=1S/C10H19NOS2/c1-7(2)9(13)10(12)11-4-5-14-6-8(11)3/h7-9,13H,4-6H2,1-3H3
InChIKeyZSTWCJPUOHHYSM-UHFFFAOYSA-N
MW233.40 g/mol
LogP1.90
Rot. Bonds2

About 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one

3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one (PubChem CID 107030389) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one
PubChem CID107030389
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCSCC1C
InChIInChI=1S/C10H19NOS2/c1-7(2)9(13)10(12)11-4-5-14-6-8(11)3/h7-9,13H,4-6H2,1-3H3
InChIKeyZSTWCJPUOHHYSM-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-Dimethylthiomorpholin-4-yl)-2-fluoro-2-methylpropan-1-one
CID 130165378
2-Fluoro-2-methyl-1-(3-methylthiomorpholin-4-yl)propan-1-one
CID 130165379
3,3-Dimethyl-1-(thiomorpholin-4-yl)butan-1-one
CID 20590490
3-Methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one
CID 21345370
3-Methyl-1-thiomorpholin-4-ylbutan-1-one
CID 21345372
3-Methyl-1-(1-methylidene-1,4-thiazinan-4-yl)butan-1-one
CID 22980207
4-Butyl-5-methylthiomorpholin-3-one
CID 57010732
2-Methyl-1-thiomorpholin-4-ylbutan-1-one
CID 57071342
2,2-Dimethyl-1-thiomorpholin-4-ylbutan-1-one
CID 57553350
2,4-Di(propan-2-yl)thiomorpholin-3-one
CID 58181396
(2S)-N,3-dimethyl-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-N-propan-2-ylbutanamide
CID 67129492
(2S)-N,3-dimethyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylbutanamide
CID 67949094

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one?
The IUPAC name of 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one (CID 107030389) is 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one.
What is the SMILES notation for 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one?
The canonical SMILES for 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one is CC(C)C(S)C(=O)N1CCSCC1C.
What is the InChIKey of 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one?
The InChIKey is ZSTWCJPUOHHYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-7(2)9(13)10(12)11-4-5-14-6-8(11)3/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one?
3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one has a molecular weight of 233.40 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one is sourced from PubChem (CID 107030389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).