4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine

C13H17Cl2NO2S2 — CID 107091117

IUPAC4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine
SMILESCC1SCCN(S(=O)(=O)c2ccc(CCl)c(Cl)c2)C1C
InChIInChI=1S/C13H17Cl2NO2S2/c1-9-10(2)19-6-5-16(9)20(17,18)12-4-3-11(8-14)13(15)7-12/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyBIRPCGZCCYTMLM-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.59
Rot. Bonds3

About 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine

4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine (PubChem CID 107091117) has the molecular formula C13H17Cl2NO2S2 and a molecular weight of 354.32 g/mol. Its IUPAC name is 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine
PubChem CID107091117
Molecular FormulaC13H17Cl2NO2S2
Molecular Weight354.32 g/mol
Exact Mass353.01
IUPAC Name4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine
SMILESCC1SCCN(S(=O)(=O)c2ccc(CCl)c(Cl)c2)C1C
InChIInChI=1S/C13H17Cl2NO2S2/c1-9-10(2)19-6-5-16(9)20(17,18)12-4-3-11(8-14)13(15)7-12/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyBIRPCGZCCYTMLM-UHFFFAOYSA-N
XLogP3.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.59
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

4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine
CID 113238157
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
CID 107091042
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 107091103
1-[2-(2,3-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorophenyl]-N-methylmethanamine
CID 102921065
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 114363719
4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine
CID 114846834
2,3-dimethyl-4-(2-methylphenyl)sulfonylthiomorpholine
CID 115671977
4-(2-bromophenyl)sulfonyl-2,3-dimethylthiomorpholine
CID 115634660
5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614740
[2-chloro-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 107090902
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine
CID 113238159

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine?
The IUPAC name of 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine (CID 107091117) is 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine is CC1SCCN(S(=O)(=O)c2ccc(CCl)c(Cl)c2)C1C.
What is the InChIKey of 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine?
The InChIKey is BIRPCGZCCYTMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S2/c1-9-10(2)19-6-5-16(9)20(17,18)12-4-3-11(8-14)13(15)7-12/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine?
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine has a molecular weight of 354.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine is sourced from PubChem (CID 107091117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).