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

C11H14ClFN2O2S2 — CID 105383654

IUPAC4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1nccc(CCl)c1F
InChIInChI=1S/C11H14ClFN2O2S2/c1-19(16,17)9-7-18-5-4-15(9)11-10(13)8(6-12)2-3-14-11/h2-3,9H,4-7H2,1H3
InChIKeyUCCJPSHNRAYEHV-UHFFFAOYSA-N
MW324.83 g/mol
LogP1.88
Rot. Bonds3

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

4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine (PubChem CID 105383654) has the molecular formula C11H14ClFN2O2S2 and a molecular weight of 324.83 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine
PubChem CID105383654
Molecular FormulaC11H14ClFN2O2S2
Molecular Weight324.83 g/mol
Exact Mass324.02
IUPAC Name4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1nccc(CCl)c1F
InChIInChI=1S/C11H14ClFN2O2S2/c1-19(16,17)9-7-18-5-4-15(9)11-10(13)8(6-12)2-3-14-11/h2-3,9H,4-7H2,1H3
InChIKeyUCCJPSHNRAYEHV-UHFFFAOYSA-N
XLogP1.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 51.88
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-methylsulfonylthiomorpholine?
The IUPAC name of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine (CID 105383654) is 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1c1nccc(CCl)c1F.
What is the InChIKey of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine?
The InChIKey is UCCJPSHNRAYEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2S2/c1-19(16,17)9-7-18-5-4-15(9)11-10(13)8(6-12)2-3-14-11/h2-3,9H,4-7H2,1H3.
What are the key properties of 4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine?
4-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-3-methylsulfonylthiomorpholine has a molecular weight of 324.83 g/mol, XLogP of 1.88, 3 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-methylsulfonylthiomorpholine is sourced from PubChem (CID 105383654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).