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

C11H15ClN2O2S2 — CID 81233805

IUPAC4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1ccncc1CCl
InChIInChI=1S/C11H15ClN2O2S2/c1-18(15,16)11-8-17-5-4-14(11)10-2-3-13-7-9(10)6-12/h2-3,7,11H,4-6,8H2,1H3
InChIKeyFMYITEVJIHQEGQ-UHFFFAOYSA-N
MW306.84 g/mol
LogP1.74
Rot. Bonds3

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

4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine (PubChem CID 81233805) has the molecular formula C11H15ClN2O2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine
PubChem CID81233805
Molecular FormulaC11H15ClN2O2S2
Molecular Weight306.84 g/mol
Exact Mass306.03
IUPAC Name4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1ccncc1CCl
InChIInChI=1S/C11H15ClN2O2S2/c1-18(15,16)11-8-17-5-4-14(11)10-2-3-13-7-9(10)6-12/h2-3,7,11H,4-6,8H2,1H3
InChIKeyFMYITEVJIHQEGQ-UHFFFAOYSA-N
XLogP1.74
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 51.74
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-pyridinyl]-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine (CID 81233805) is 4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1c1ccncc1CCl.
What is the InChIKey of 4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine?
The InChIKey is FMYITEVJIHQEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S2/c1-18(15,16)11-8-17-5-4-14(11)10-2-3-13-7-9(10)6-12/h2-3,7,11H,4-6,8H2,1H3.
What are the key properties of 4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine?
4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine has a molecular weight of 306.84 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-4-pyridinyl]-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 81233805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).