4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine

C12H16ClFN2O2S2 — CID 105383655

IUPAC4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1nccc(CCl)c1F
InChIInChI=1S/C12H16ClFN2O2S2/c1-2-20(17,18)10-8-19-6-5-16(10)12-11(14)9(7-13)3-4-15-12/h3-4,10H,2,5-8H2,1H3
InChIKeyQLTTZYZNEBOECN-UHFFFAOYSA-N
MW338.86 g/mol
LogP2.27
Rot. Bonds4

About 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine

4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine (PubChem CID 105383655) has the molecular formula C12H16ClFN2O2S2 and a molecular weight of 338.86 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine
PubChem CID105383655
Molecular FormulaC12H16ClFN2O2S2
Molecular Weight338.86 g/mol
Exact Mass338.03
IUPAC Name4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1nccc(CCl)c1F
InChIInChI=1S/C12H16ClFN2O2S2/c1-2-20(17,18)10-8-19-6-5-16(10)12-11(14)9(7-13)3-4-15-12/h3-4,10H,2,5-8H2,1H3
InChIKeyQLTTZYZNEBOECN-UHFFFAOYSA-N
XLogP2.27
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.27
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-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine (CID 105383655) is 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1c1nccc(CCl)c1F.
What is the InChIKey of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine?
The InChIKey is QLTTZYZNEBOECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S2/c1-2-20(17,18)10-8-19-6-5-16(10)12-11(14)9(7-13)3-4-15-12/h3-4,10H,2,5-8H2,1H3.
What are the key properties of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine?
4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine has a molecular weight of 338.86 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 105383655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).