1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one

C14H19NOS — CID 11770813

IUPAC1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(c(SC)n1)CCCC2
InChIInChI=1S/C14H19NOS/c1-3-6-13(16)12-9-10-7-4-5-8-11(10)14(15-12)17-2/h9H,3-8H2,1-2H3
InChIKeyRPEMLINUPPWWKA-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.67
Rot. Bonds4

About 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one

1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one (PubChem CID 11770813) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one
PubChem CID11770813
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(c(SC)n1)CCCC2
InChIInChI=1S/C14H19NOS/c1-3-6-13(16)12-9-10-7-4-5-8-11(10)14(15-12)17-2/h9H,3-8H2,1-2H3
InChIKeyRPEMLINUPPWWKA-UHFFFAOYSA-N
XLogP3.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one?
The IUPAC name of 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one (CID 11770813) is 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one.
What is the SMILES notation for 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one?
The canonical SMILES for 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one is CCCC(=O)c1cc2c(c(SC)n1)CCCC2.
What is the InChIKey of 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one?
The InChIKey is RPEMLINUPPWWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-6-13(16)12-9-10-7-4-5-8-11(10)14(15-12)17-2/h9H,3-8H2,1-2H3.
What are the key properties of 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one?
1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one has a molecular weight of 249.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanyl-5,6,7,8-tetrahydroisoquinolin-3-yl)butan-1-one is sourced from PubChem (CID 11770813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).