4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine

C16H19ClN2S — CID 106769219

IUPAC4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine
SMILESCC1CN(c2ncc(CCl)c3ccccc23)CC(C)S1
InChIInChI=1S/C16H19ClN2S/c1-11-9-19(10-12(2)20-11)16-15-6-4-3-5-14(15)13(7-17)8-18-16/h3-6,8,11-12H,7,9-10H2,1-2H3
InChIKeyIEJNKYZGXZKMCJ-UHFFFAOYSA-N
MW306.86 g/mol
LogP4.30
Rot. Bonds2

About 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine

4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine (PubChem CID 106769219) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine
PubChem CID106769219
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine
SMILESCC1CN(c2ncc(CCl)c3ccccc23)CC(C)S1
InChIInChI=1S/C16H19ClN2S/c1-11-9-19(10-12(2)20-11)16-15-6-4-3-5-14(15)13(7-17)8-18-16/h3-6,8,11-12H,7,9-10H2,1-2H3
InChIKeyIEJNKYZGXZKMCJ-UHFFFAOYSA-N
XLogP4.30
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine?
The IUPAC name of 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine (CID 106769219) is 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine is CC1CN(c2ncc(CCl)c3ccccc23)CC(C)S1.
What is the InChIKey of 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine?
The InChIKey is IEJNKYZGXZKMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-11-9-19(10-12(2)20-11)16-15-6-4-3-5-14(15)13(7-17)8-18-16/h3-6,8,11-12H,7,9-10H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine?
4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine has a molecular weight of 306.86 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine is sourced from PubChem (CID 106769219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).