3-ethoxy-1-methylsulfanylisoquinoline

C12H13NOS — CID 119090129

IUPAC3-ethoxy-1-methylsulfanylisoquinoline
SMILESCCOc1cc2ccccc2c(SC)n1
InChIInChI=1S/C12H13NOS/c1-3-14-11-8-9-6-4-5-7-10(9)12(13-11)15-2/h4-8H,3H2,1-2H3
InChIKeyGSPMZNUTJXFFJO-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.36
Rot. Bonds3

About 3-ethoxy-1-methylsulfanylisoquinoline

3-ethoxy-1-methylsulfanylisoquinoline (PubChem CID 119090129) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-ethoxy-1-methylsulfanylisoquinoline.

Molecular Properties

Compound Name3-ethoxy-1-methylsulfanylisoquinoline
PubChem CID119090129
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-ethoxy-1-methylsulfanylisoquinoline
SMILESCCOc1cc2ccccc2c(SC)n1
InChIInChI=1S/C12H13NOS/c1-3-14-11-8-9-6-4-5-7-10(9)12(13-11)15-2/h4-8H,3H2,1-2H3
InChIKeyGSPMZNUTJXFFJO-UHFFFAOYSA-N
XLogP3.36
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-ethoxy-1-methylsulfanylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylsulfanylisoquinolin-3-yl)methanamine
CID 82506789
N-(3-ethoxyisoquinolin-1-yl)acetamide
CID 119092888
2-ethoxy-4-methyl-8-methylsulfanylquinoline
CID 143158319
ethane;2-ethoxy-4-methylquinoline
CID 142037221
3-methoxy-1-prop-2-enylsulfanylisoquinoline
CID 170357269
boric acid;9-ethoxyanthracene
CID 175362289
(1-ethoxyisoquinolin-3-yl)methanamine
CID 62290468
4-ethoxynaphthalen-2-amine
CID 57115135
2-ethyl-4-methylsulfanylquinazoline
CID 11615390
1-ethoxy-2-methoxynaphthalene
CID 45093938
2-ethoxy-8-methoxy-4-methylquinoline
CID 70328444
lithium;1-ethoxynaphthalene;hydride
CID 174613942

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-methylsulfanylisoquinoline?
The IUPAC name of 3-ethoxy-1-methylsulfanylisoquinoline (CID 119090129) is 3-ethoxy-1-methylsulfanylisoquinoline.
What is the SMILES notation for 3-ethoxy-1-methylsulfanylisoquinoline?
The canonical SMILES for 3-ethoxy-1-methylsulfanylisoquinoline is CCOc1cc2ccccc2c(SC)n1.
What is the InChIKey of 3-ethoxy-1-methylsulfanylisoquinoline?
The InChIKey is GSPMZNUTJXFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-14-11-8-9-6-4-5-7-10(9)12(13-11)15-2/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethoxy-1-methylsulfanylisoquinoline?
3-ethoxy-1-methylsulfanylisoquinoline has a molecular weight of 219.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-methylsulfanylisoquinoline is sourced from PubChem (CID 119090129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).