1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C12H14ClNO2S — CID 23336577

IUPAC1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(S(C)=O)c(Cl)c2C1
InChIInChI=1S/C12H14ClNO2S/c1-8(15)14-6-5-9-3-4-11(17(2)16)12(13)10(9)7-14/h3-4H,5-7H2,1-2H3
InChIKeyBSTVLQVVJFZRJR-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.98
Rot. Bonds1

About 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 23336577) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID23336577
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc(S(C)=O)c(Cl)c2C1
InChIInChI=1S/C12H14ClNO2S/c1-8(15)14-6-5-9-3-4-11(17(2)16)12(13)10(9)7-14/h3-4H,5-7H2,1-2H3
InChIKeyBSTVLQVVJFZRJR-UHFFFAOYSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 23336577) is 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2ccc(S(C)=O)c(Cl)c2C1.
What is the InChIKey of 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is BSTVLQVVJFZRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-8(15)14-6-5-9-3-4-11(17(2)16)12(13)10(9)7-14/h3-4H,5-7H2,1-2H3.
What are the key properties of 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 271.77 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 23336577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).