4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine

C13H17Cl2NS — CID 114846712

IUPAC4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine
SMILESCC1CN(c2ccc(Cl)cc2CCl)CC(C)S1
InChIInChI=1S/C13H17Cl2NS/c1-9-7-16(8-10(2)17-9)13-4-3-12(15)5-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3
InChIKeyHOYRZEQTLUQALN-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.41
Rot. Bonds2

About 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine

4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine (PubChem CID 114846712) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine
PubChem CID114846712
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC Name4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine
SMILESCC1CN(c2ccc(Cl)cc2CCl)CC(C)S1
InChIInChI=1S/C13H17Cl2NS/c1-9-7-16(8-10(2)17-9)13-4-3-12(15)5-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3
InChIKeyHOYRZEQTLUQALN-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

4-[4-chloro-2-(chloromethyl)phenyl]-1,2,6-trimethylpiperazine
CID 114846844
1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 114846443
2-[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethanamine
CID 114861712
1-[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 114861717
1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane
CID 114846684
N-[[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114851609
1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine
CID 114846387
4-[5-chloro-2-(chloromethyl)phenyl]-2,6-dimethylmorpholine
CID 114846280
2-[5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanamine
CID 104980221
1-[4-chloro-2-(chloromethyl)phenyl]-2-methylazepane
CID 114846714
1-[2-(aminomethyl)-4-chlorophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81460139
[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]methanamine
CID 10586057

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine?
The IUPAC name of 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine (CID 114846712) is 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine is CC1CN(c2ccc(Cl)cc2CCl)CC(C)S1.
What is the InChIKey of 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine?
The InChIKey is HOYRZEQTLUQALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c1-9-7-16(8-10(2)17-9)13-4-3-12(15)5-11(13)6-14/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine?
4-[4-chloro-2-(chloromethyl)phenyl]-2,6-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-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine is sourced from PubChem (CID 114846712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).