6,6-dimethyl-4-sulfanylmorpholin-3-one

C6H11NO2S — CID 176713701

IUPAC6,6-dimethyl-4-sulfanylmorpholin-3-one
SMILESCC1(C)CN(S)C(=O)CO1
InChIInChI=1S/C6H11NO2S/c1-6(2)4-7(10)5(8)3-9-6/h10H,3-4H2,1-2H3
InChIKeyMXSRWOCMBFNYPW-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.47
Rot. Bonds

About 6,6-dimethyl-4-sulfanylmorpholin-3-one

6,6-dimethyl-4-sulfanylmorpholin-3-one (PubChem CID 176713701) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 6,6-dimethyl-4-sulfanylmorpholin-3-one.

Molecular Properties

Compound Name6,6-dimethyl-4-sulfanylmorpholin-3-one
PubChem CID176713701
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name6,6-dimethyl-4-sulfanylmorpholin-3-one
SMILESCC1(C)CN(S)C(=O)CO1
InChIInChI=1S/C6H11NO2S/c1-6(2)4-7(10)5(8)3-9-6/h10H,3-4H2,1-2H3
InChIKeyMXSRWOCMBFNYPW-UHFFFAOYSA-N
XLogP0.47
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.47
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

2,2-dimethyl-3H-oxepin-6-one
CID 101200741
4-tert-butyl-6-(2-hydroxyethyl)-6-methylmorpholin-3-one
CID 115067698
6-(3-aminopropyl)-4,6-dimethylmorpholin-3-one
CID 115068146
tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
CID 89172844
6-(aminomethyl)-4-(2,2-dimethylpropyl)-6-methylmorpholin-3-one
CID 115068043
1-acetyl-5,5-dimethylpyrrolidin-2-one
CID 144885705
6-(hydroxymethyl)-6-methyl-4-(2-methylpropyl)morpholin-3-one
CID 115067596
3,6,6-trimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine-2-carbaldehyde
CID 153470259
4,4-dimethyl-1-propan-2-ylazetidin-2-one
CID 15269781
4-propan-2-yl-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
CID 14475486
5,5-dimethyl-3-propan-2-yl-1,3-oxazolidin-2-one;ethane
CID 145346237
5,5-dimethyl-3-oxo-1,2-oxazolidine-2-carboxamide
CID 135318115

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-sulfanylmorpholin-3-one?
The IUPAC name of 6,6-dimethyl-4-sulfanylmorpholin-3-one (CID 176713701) is 6,6-dimethyl-4-sulfanylmorpholin-3-one.
What is the SMILES notation for 6,6-dimethyl-4-sulfanylmorpholin-3-one?
The canonical SMILES for 6,6-dimethyl-4-sulfanylmorpholin-3-one is CC1(C)CN(S)C(=O)CO1.
What is the InChIKey of 6,6-dimethyl-4-sulfanylmorpholin-3-one?
The InChIKey is MXSRWOCMBFNYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-6(2)4-7(10)5(8)3-9-6/h10H,3-4H2,1-2H3.
What are the key properties of 6,6-dimethyl-4-sulfanylmorpholin-3-one?
6,6-dimethyl-4-sulfanylmorpholin-3-one has a molecular weight of 161.23 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-sulfanylmorpholin-3-one is sourced from PubChem (CID 176713701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).