4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine

C9H19NO4S2 — CID 66381829

IUPAC4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine
SMILESCOC(CN1CCSCC1S(C)(=O)=O)OC
InChIInChI=1S/C9H19NO4S2/c1-13-9(14-2)6-10-4-5-15-7-8(10)16(3,11)12/h8-9H,4-7H2,1-3H3
InChIKeyORUBKLPVIWRAJO-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.02
Rot. Bonds5

About 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine

4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine (PubChem CID 66381829) has the molecular formula C9H19NO4S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine
PubChem CID66381829
Molecular FormulaC9H19NO4S2
Molecular Weight269.39 g/mol
Exact Mass269.08
IUPAC Name4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine
SMILESCOC(CN1CCSCC1S(C)(=O)=O)OC
InChIInChI=1S/C9H19NO4S2/c1-13-9(14-2)6-10-4-5-15-7-8(10)16(3,11)12/h8-9H,4-7H2,1-3H3
InChIKeyORUBKLPVIWRAJO-UHFFFAOYSA-N
XLogP0.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.02
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine (CID 66381829) is 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine is COC(CN1CCSCC1S(C)(=O)=O)OC.
What is the InChIKey of 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine?
The InChIKey is ORUBKLPVIWRAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S2/c1-13-9(14-2)6-10-4-5-15-7-8(10)16(3,11)12/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine?
4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine has a molecular weight of 269.39 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethyl)-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 66381829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).