4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine

C12H25NO4S2 — CID 66376930

IUPAC4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine
SMILESCCOC(CN1CCSCC1S(=O)(=O)CC)OCC
InChIInChI=1S/C12H25NO4S2/c1-4-16-12(17-5-2)9-13-7-8-18-10-11(13)19(14,15)6-3/h11-12H,4-10H2,1-3H3
InChIKeyNMCRIQBCVXEVBD-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.20
Rot. Bonds8

About 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine

4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine (PubChem CID 66376930) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine
PubChem CID66376930
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Name4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine
SMILESCCOC(CN1CCSCC1S(=O)(=O)CC)OCC
InChIInChI=1S/C12H25NO4S2/c1-4-16-12(17-5-2)9-13-7-8-18-10-11(13)19(14,15)6-3/h11-12H,4-10H2,1-3H3
InChIKeyNMCRIQBCVXEVBD-UHFFFAOYSA-N
XLogP1.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfonylthiomorpholin-4-yl)-N-methylpropan-2-amine
CID 66375830
(2R)-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylbutan-2-amine
CID 112736892
2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]butan-1-amine
CID 66376993
(2R)-1-(3-ethylsulfonylthiomorpholin-4-yl)-3,3-dimethylbutan-2-amine
CID 112736889
1-(3-ethylsulfonylthiomorpholin-4-yl)-4-methoxybutan-2-amine
CID 66377574
5-(3-ethylsulfonylthiomorpholin-4-yl)-4-methylpentan-1-amine
CID 104682301
3-(3-ethylsulfonylthiomorpholin-4-yl)-2-methyl-N-propylpropan-1-amine
CID 66377137
4-(2-bromoethyl)-3-ethylsulfonylthiomorpholine
CID 66375585
4-(2-chloroethyl)-3-ethylsulfonylthiomorpholine
CID 66378487
2-acetamido-3-(3-ethylsulfonylthiomorpholin-4-yl)propanoic acid
CID 66377896
2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368769
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3,3-trimethylbutan-2-amine
CID 66376796

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine (CID 66376930) is 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine is CCOC(CN1CCSCC1S(=O)(=O)CC)OCC.
What is the InChIKey of 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine?
The InChIKey is NMCRIQBCVXEVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S2/c1-4-16-12(17-5-2)9-13-7-8-18-10-11(13)19(14,15)6-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine?
4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine has a molecular weight of 311.47 g/mol, XLogP of 1.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethyl)-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66376930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).