3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

C18H18ClN2S+ — CID 4746827

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCc1[nH+]c(SCc2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H17ClN2S/c1-12-15-4-2-3-5-16(15)17(10-20)18(21-12)22-11-13-6-8-14(19)9-7-13/h6-9H,2-5,11H2,1H3/p+1
InChIKeyYDLQJTUSJUBZHL-UHFFFAOYSA-O
MW329.88 g/mol
LogP4.51
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (PubChem CID 4746827) has the molecular formula C18H18ClN2S+ and a molecular weight of 329.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
PubChem CID4746827
Molecular FormulaC18H18ClN2S+
Molecular Weight329.88 g/mol
Exact Mass329.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCc1[nH+]c(SCc2ccc(Cl)cc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C18H17ClN2S/c1-12-15-4-2-3-5-16(15)17(10-20)18(21-12)22-11-13-6-8-14(19)9-7-13/h6-9H,2-5,11H2,1H3/p+1
InChIKeyYDLQJTUSJUBZHL-UHFFFAOYSA-O
XLogP4.51
TPSA37.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.88
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (CID 4746827) is 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is Cc1[nH+]c(SCc2ccc(Cl)cc2)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The InChIKey is YDLQJTUSJUBZHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClN2S/c1-12-15-4-2-3-5-16(15)17(10-20)18(21-12)22-11-13-6-8-14(19)9-7-13/h6-9H,2-5,11H2,1H3/p+1.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile has a molecular weight of 329.88 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is sourced from PubChem (CID 4746827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).