1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline

C14H17Cl2NO2S — CID 102300235

IUPAC1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCCSC(Cl)(Cl)C1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H17Cl2NO2S/c1-4-20-14(15,16)13-10-8-12(19-3)11(18-2)7-9(10)5-6-17-13/h7-8H,4-6H2,1-3H3
InChIKeyGFCYJQQUVOHZRA-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.93
Rot. Bonds5

About 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline

1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline (PubChem CID 102300235) has the molecular formula C14H17Cl2NO2S and a molecular weight of 334.27 g/mol. Its IUPAC name is 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
PubChem CID102300235
Molecular FormulaC14H17Cl2NO2S
Molecular Weight334.27 g/mol
Exact Mass333.04
IUPAC Name1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCCSC(Cl)(Cl)C1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H17Cl2NO2S/c1-4-20-14(15,16)13-10-8-12(19-3)11(18-2)7-9(10)5-6-17-13/h7-8H,4-6H2,1-3H3
InChIKeyGFCYJQQUVOHZRA-UHFFFAOYSA-N
XLogP3.93
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline (CID 102300235) is 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline is CCSC(Cl)(Cl)C1=NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline?
The InChIKey is GFCYJQQUVOHZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2S/c1-4-20-14(15,16)13-10-8-12(19-3)11(18-2)7-9(10)5-6-17-13/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline?
1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline has a molecular weight of 334.27 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dichloro(ethylsulfanyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 102300235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).