S-isoquinolin-6-yl ethanethioate

C11H9NOS — CID 86187053

IUPACS-isoquinolin-6-yl ethanethioate
SMILESCC(=O)Sc1ccc2cnccc2c1
InChIInChI=1S/C11H9NOS/c1-8(13)14-11-3-2-10-7-12-5-4-9(10)6-11/h2-7H,1H3
InChIKeyXMJPOCSWIJAFCG-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.87
Rot. Bonds1

About S-isoquinolin-6-yl ethanethioate

S-isoquinolin-6-yl ethanethioate (PubChem CID 86187053) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is S-isoquinolin-6-yl ethanethioate.

Molecular Properties

Compound NameS-isoquinolin-6-yl ethanethioate
PubChem CID86187053
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC NameS-isoquinolin-6-yl ethanethioate
SMILESCC(=O)Sc1ccc2cnccc2c1
InChIInChI=1S/C11H9NOS/c1-8(13)14-11-3-2-10-7-12-5-4-9(10)6-11/h2-7H,1H3
InChIKeyXMJPOCSWIJAFCG-UHFFFAOYSA-N
XLogP2.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-isoquinolin-7-yl ethanethioate
CID 86187057
(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride
CID 166234448
acetic acid;isoquinoline
CID 66713221
(Z)-3-isoquinolin-6-ylbut-2-enoic acid
CID 21092444
1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998
isoquinolin-6-yl methyl carbonate
CID 22364569
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
isoquinoline-6-carboxamide;hydrochloride
CID 143697890
isoquinolin-6-yl hydrogen carbonate
CID 57194727
ethane;6-methylisoquinoline
CID 145106291
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
2-isoquinolin-6-yloxypropanoic acid
CID 82580346

Frequently Asked Questions

What is the IUPAC name of S-isoquinolin-6-yl ethanethioate?
The IUPAC name of S-isoquinolin-6-yl ethanethioate (CID 86187053) is S-isoquinolin-6-yl ethanethioate.
What is the SMILES notation for S-isoquinolin-6-yl ethanethioate?
The canonical SMILES for S-isoquinolin-6-yl ethanethioate is CC(=O)Sc1ccc2cnccc2c1.
What is the InChIKey of S-isoquinolin-6-yl ethanethioate?
The InChIKey is XMJPOCSWIJAFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-8(13)14-11-3-2-10-7-12-5-4-9(10)6-11/h2-7H,1H3.
What are the key properties of S-isoquinolin-6-yl ethanethioate?
S-isoquinolin-6-yl ethanethioate has a molecular weight of 203.27 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-isoquinolin-6-yl ethanethioate is sourced from PubChem (CID 86187053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).