4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine

C13H17Cl2NS — CID 114846834

IUPAC4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(c2cc(Cl)ccc2CCl)C1C
InChIInChI=1S/C13H17Cl2NS/c1-9-10(2)17-6-5-16(9)13-7-12(15)4-3-11(13)8-14/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyZBGZECNVNLLIGH-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.41
Rot. Bonds2

About 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine

4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine (PubChem CID 114846834) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine
PubChem CID114846834
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC Name4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(c2cc(Cl)ccc2CCl)C1C
InChIInChI=1S/C13H17Cl2NS/c1-9-10(2)17-6-5-16(9)13-7-12(15)4-3-11(13)8-14/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyZBGZECNVNLLIGH-UHFFFAOYSA-N
XLogP4.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853735
1-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylpiperidine
CID 114846600
N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853753
4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine
CID 107083869
4-[5-chloro-2-(chloromethyl)phenyl]-2,6-dimethylmorpholine
CID 114846280
2-[5-chloro-2-(chloromethyl)phenyl]-1,3-dihydroisoindole
CID 114846605
1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine
CID 114846416
(1S)-1-[4-(2,3-dimethylthiomorpholin-4-yl)-3-fluorophenyl]ethanol
CID 104874581
[4-chloro-2-(2-methylpiperidin-1-yl)phenyl]methanol
CID 114845110
1-[5-chloro-2-(chloromethyl)phenyl]-4-phenylpiperazine
CID 114846295
4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine
CID 114846398
1-[5-chloro-2-(chloromethyl)phenyl]-N,N-dimethylpiperidin-3-amine
CID 114846746

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine?
The IUPAC name of 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine (CID 114846834) is 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine is CC1SCCN(c2cc(Cl)ccc2CCl)C1C.
What is the InChIKey of 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine?
The InChIKey is ZBGZECNVNLLIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c1-9-10(2)17-6-5-16(9)13-7-12(15)4-3-11(13)8-14/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine?
4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine has a molecular weight of 290.26 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(chloromethyl)phenyl]-2,3-dimethylthiomorpholine is sourced from PubChem (CID 114846834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).