4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine

C13H16ClF2NO2S2 — CID 105118383

IUPAC4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
SMILESCC1CN(S(=O)(=O)c2cc(CCl)cc(F)c2F)CC(C)S1
InChIInChI=1S/C13H16ClF2NO2S2/c1-8-6-17(7-9(2)20-8)21(18,19)12-4-10(5-14)3-11(15)13(12)16/h3-4,8-9H,5-7H2,1-2H3
InChIKeyDPSNRTSKODOQQB-UHFFFAOYSA-N
MW355.86 g/mol
LogP3.22
Rot. Bonds3

About 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine

4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine (PubChem CID 105118383) has the molecular formula C13H16ClF2NO2S2 and a molecular weight of 355.86 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
PubChem CID105118383
Molecular FormulaC13H16ClF2NO2S2
Molecular Weight355.86 g/mol
Exact Mass355.03
IUPAC Name4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
SMILESCC1CN(S(=O)(=O)c2cc(CCl)cc(F)c2F)CC(C)S1
InChIInChI=1S/C13H16ClF2NO2S2/c1-8-6-17(7-9(2)20-8)21(18,19)12-4-10(5-14)3-11(15)13(12)16/h3-4,8-9H,5-7H2,1-2H3
InChIKeyDPSNRTSKODOQQB-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 105118472
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4,5-difluoroaniline
CID 65022076
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine
CID 105118400
[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
CID 105123566
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
CID 107343588
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
[3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 105116842
[4-bromo-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
CID 114363195
[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
CID 81481721
[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 105117541
[2-chloro-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-fluorophenyl]methanol
CID 81451955

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine?
The IUPAC name of 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine (CID 105118383) is 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine is CC1CN(S(=O)(=O)c2cc(CCl)cc(F)c2F)CC(C)S1.
What is the InChIKey of 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine?
The InChIKey is DPSNRTSKODOQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S2/c1-8-6-17(7-9(2)20-8)21(18,19)12-4-10(5-14)3-11(15)13(12)16/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine?
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine has a molecular weight of 355.86 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine is sourced from PubChem (CID 105118383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).