4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine

C13H27NO4S2 — CID 66377321

IUPAC4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine
SMILESCCOC(CCN1CCSCC1S(=O)(=O)CC)OCC
InChIInChI=1S/C13H27NO4S2/c1-4-17-13(18-5-2)7-8-14-9-10-19-11-12(14)20(15,16)6-3/h12-13H,4-11H2,1-3H3
InChIKeyLNPGUMFXDLMGHA-UHFFFAOYSA-N
MW325.50 g/mol
LogP1.59
Rot. Bonds9

About 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine

4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine (PubChem CID 66377321) has the molecular formula C13H27NO4S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine
PubChem CID66377321
Molecular FormulaC13H27NO4S2
Molecular Weight325.50 g/mol
Exact Mass325.14
IUPAC Name4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine
SMILESCCOC(CCN1CCSCC1S(=O)(=O)CC)OCC
InChIInChI=1S/C13H27NO4S2/c1-4-17-13(18-5-2)7-8-14-9-10-19-11-12(14)20(15,16)6-3/h12-13H,4-11H2,1-3H3
InChIKeyLNPGUMFXDLMGHA-UHFFFAOYSA-N
XLogP1.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.59
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

4-[2-(1-Ethoxypropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
CID 58283200
4-[3-(Methoxymethoxy)propyl]-1,4-thiazinane 1,1-dioxide
CID 167053059
4-(3,3-Diethoxypropyl)-1,4-thiazinane 1,1-dioxide
CID 55249950
4-(3,3-Diethoxypropyl)-1,4-thiazinane 1-oxide
CID 63627907
4-(2,2-Diethoxyethyl)-3-ethylsulfonylthiomorpholine
CID 66376930
4-(2,2-Dimethoxyethyl)-3-ethylsulfonylthiomorpholine
CID 66377707
4-(2,2-Dimethoxyethyl)-3-methylsulfonylthiomorpholine
CID 66381829
4-(2,2-Diethoxyethyl)-3-methylsulfonylthiomorpholine
CID 66383573
4-(3,3-Diethoxypropyl)-3-methylsulfonylthiomorpholine
CID 66384342
4-[2-(1,3-Dioxan-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 66473915
4-[2-(1,3-Dioxan-2-yl)ethyl]-3-methylsulfonylthiomorpholine
CID 66474333
4-[2-(1,3-Dioxan-2-yl)ethyl]-3-ethylsulfonylthiomorpholine
CID 66474334

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine (CID 66377321) is 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine is CCOC(CCN1CCSCC1S(=O)(=O)CC)OCC.
What is the InChIKey of 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine?
The InChIKey is LNPGUMFXDLMGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S2/c1-4-17-13(18-5-2)7-8-14-9-10-19-11-12(14)20(15,16)6-3/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine?
4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine has a molecular weight of 325.50 g/mol, XLogP of 1.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropyl)-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66377321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).