1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline

C12H13NS — CID 12746228

IUPAC1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline
SMILESC=CCSC1=NCCc2ccccc21
InChIInChI=1S/C12H13NS/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2-6H,1,7-9H2
InChIKeyQQNQNEYVMXHTKR-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.91
Rot. Bonds2

About 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline

1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline (PubChem CID 12746228) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline
PubChem CID12746228
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline
SMILESC=CCSC1=NCCc2ccccc21
InChIInChI=1S/C12H13NS/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2-6H,1,7-9H2
InChIKeyQQNQNEYVMXHTKR-UHFFFAOYSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline?
The IUPAC name of 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline (CID 12746228) is 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline?
The canonical SMILES for 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline is C=CCSC1=NCCc2ccccc21.
What is the InChIKey of 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline?
The InChIKey is QQNQNEYVMXHTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2-6H,1,7-9H2.
What are the key properties of 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline?
1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline has a molecular weight of 203.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 12746228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).