4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine

C12H23NO4S2 — CID 66474334

IUPAC4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1CCC1OCCCO1
InChIInChI=1S/C12H23NO4S2/c1-2-19(14,15)11-10-18-9-6-13(11)5-4-12-16-7-3-8-17-12/h11-12H,2-10H2,1H3
InChIKeyKRPUEWXENBGIAG-UHFFFAOYSA-N
MW309.45 g/mol
LogP0.95
Rot. Bonds5

About 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine

4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine (PubChem CID 66474334) has the molecular formula C12H23NO4S2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine
PubChem CID66474334
Molecular FormulaC12H23NO4S2
Molecular Weight309.45 g/mol
Exact Mass309.11
IUPAC Name4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1CCC1OCCCO1
InChIInChI=1S/C12H23NO4S2/c1-2-19(14,15)11-10-18-9-6-13(11)5-4-12-16-7-3-8-17-12/h11-12H,2-10H2,1H3
InChIKeyKRPUEWXENBGIAG-UHFFFAOYSA-N
XLogP0.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine (CID 66474334) is 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1CCC1OCCCO1.
What is the InChIKey of 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine?
The InChIKey is KRPUEWXENBGIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S2/c1-2-19(14,15)11-10-18-9-6-13(11)5-4-12-16-7-3-8-17-12/h11-12H,2-10H2,1H3.
What are the key properties of 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine?
4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine has a molecular weight of 309.45 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66474334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).