4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine

C12H25NO4S2 — CID 66384342

IUPAC4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine
SMILESCCOC(CCN1CCSCC1S(C)(=O)=O)OCC
InChIInChI=1S/C12H25NO4S2/c1-4-16-12(17-5-2)6-7-13-8-9-18-10-11(13)19(3,14)15/h11-12H,4-10H2,1-3H3
InChIKeyUNGMADPRDAJEPW-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.20
Rot. Bonds8

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

4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine (PubChem CID 66384342) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine
PubChem CID66384342
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Name4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine
SMILESCCOC(CCN1CCSCC1S(C)(=O)=O)OCC
InChIInChI=1S/C12H25NO4S2/c1-4-16-12(17-5-2)6-7-13-8-9-18-10-11(13)19(3,14)15/h11-12H,4-10H2,1-3H3
InChIKeyUNGMADPRDAJEPW-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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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine (CID 66384342) is 4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine is CCOC(CCN1CCSCC1S(C)(=O)=O)OCC.
What is the InChIKey of 4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine?
The InChIKey is UNGMADPRDAJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S2/c1-4-16-12(17-5-2)6-7-13-8-9-18-10-11(13)19(3,14)15/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine?
4-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine 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-(3,3-diethoxypropyl)-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 66384342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).