3-methoxy-1-prop-2-enylsulfanylisoquinoline

C13H13NOS — CID 170357269

IUPAC3-methoxy-1-prop-2-enylsulfanylisoquinoline
SMILESC=CCSc1nc(OC)cc2ccccc12
InChIInChI=1S/C13H13NOS/c1-3-8-16-13-11-7-5-4-6-10(11)9-12(14-13)15-2/h3-7,9H,1,8H2,2H3
InChIKeyLCOGYCSNHSTJLZ-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.52
Rot. Bonds4

About 3-methoxy-1-prop-2-enylsulfanylisoquinoline

3-methoxy-1-prop-2-enylsulfanylisoquinoline (PubChem CID 170357269) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-methoxy-1-prop-2-enylsulfanylisoquinoline.

Molecular Properties

Compound Name3-methoxy-1-prop-2-enylsulfanylisoquinoline
PubChem CID170357269
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name3-methoxy-1-prop-2-enylsulfanylisoquinoline
SMILESC=CCSc1nc(OC)cc2ccccc12
InChIInChI=1S/C13H13NOS/c1-3-8-16-13-11-7-5-4-6-10(11)9-12(14-13)15-2/h3-7,9H,1,8H2,2H3
InChIKeyLCOGYCSNHSTJLZ-UHFFFAOYSA-N
XLogP3.52
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-prop-2-enylsulfanylisoquinoline?
The IUPAC name of 3-methoxy-1-prop-2-enylsulfanylisoquinoline (CID 170357269) is 3-methoxy-1-prop-2-enylsulfanylisoquinoline.
What is the SMILES notation for 3-methoxy-1-prop-2-enylsulfanylisoquinoline?
The canonical SMILES for 3-methoxy-1-prop-2-enylsulfanylisoquinoline is C=CCSc1nc(OC)cc2ccccc12.
What is the InChIKey of 3-methoxy-1-prop-2-enylsulfanylisoquinoline?
The InChIKey is LCOGYCSNHSTJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-3-8-16-13-11-7-5-4-6-10(11)9-12(14-13)15-2/h3-7,9H,1,8H2,2H3.
What are the key properties of 3-methoxy-1-prop-2-enylsulfanylisoquinoline?
3-methoxy-1-prop-2-enylsulfanylisoquinoline has a molecular weight of 231.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-prop-2-enylsulfanylisoquinoline is sourced from PubChem (CID 170357269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).