4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine

C14H21ClN2O2S2 — CID 66377521

IUPAC4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1nc(C)cc(C)c1CCl
InChIInChI=1S/C14H21ClN2O2S2/c1-4-21(18,19)13-9-20-6-5-17(13)14-12(8-15)10(2)7-11(3)16-14/h7,13H,4-6,8-9H2,1-3H3
InChIKeyUGUHNTZGCGVFMW-UHFFFAOYSA-N
MW348.92 g/mol
LogP2.75
Rot. Bonds4

About 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine

4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine (PubChem CID 66377521) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine
PubChem CID66377521
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1nc(C)cc(C)c1CCl
InChIInChI=1S/C14H21ClN2O2S2/c1-4-21(18,19)13-9-20-6-5-17(13)14-12(8-15)10(2)7-11(3)16-14/h7,13H,4-6,8-9H2,1-3H3
InChIKeyUGUHNTZGCGVFMW-UHFFFAOYSA-N
XLogP2.75
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine (CID 66377521) is 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1c1nc(C)cc(C)c1CCl.
What is the InChIKey of 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine?
The InChIKey is UGUHNTZGCGVFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-4-21(18,19)13-9-20-6-5-17(13)14-12(8-15)10(2)7-11(3)16-14/h7,13H,4-6,8-9H2,1-3H3.
What are the key properties of 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine?
4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine has a molecular weight of 348.92 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66377521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).