1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline

C12H15NS — CID 123451986

IUPAC1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline
SMILESC=CCSC1=NCCC2=CCCC=C21
InChIInChI=1S/C12H15NS/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2,5-6H,1,3-4,7-9H2
InChIKeyHMOQCJJDOZPLNA-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.35
Rot. Bonds2

About 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline

1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline (PubChem CID 123451986) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline
PubChem CID123451986
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline
SMILESC=CCSC1=NCCC2=CCCC=C21
InChIInChI=1S/C12H15NS/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2,5-6H,1,3-4,7-9H2
InChIKeyHMOQCJJDOZPLNA-UHFFFAOYSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,6,7-tetrahydro-2H-thiopyrano[2,3-b]pyridine
CID 91131258
(4Z,5E)-4-ethylidene-5-prop-2-enylidene-6-prop-2-enylsulfanyl-2,3-dihydropyridine
CID 89510178
4,5,6,7-tetrahydro-2H-thieno[2,3-b]azepine
CID 91365562
4-Ethylidene-5-prop-2-enylidene-6-prop-2-enylsulfanyl-2,3-dihydropyridine
CID 123980966
(4Z,5E)-4-ethylidene-5-prop-2-enylidene-6-prop-2-enylsulfanyl-2,3-dihydropyridine;methane;2-methylpropane
CID 145561381
6-thiopyran-2-ylidene-3,4-dihydro-2H-quinoline
CID 173426909

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline?
The IUPAC name of 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline (CID 123451986) is 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline.
What is the SMILES notation for 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline?
The canonical SMILES for 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline is C=CCSC1=NCCC2=CCCC=C21.
What is the InChIKey of 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline?
The InChIKey is HMOQCJJDOZPLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2,5-6H,1,3-4,7-9H2.
What are the key properties of 1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline?
1-prop-2-enylsulfanyl-3,4,6,7-tetrahydroisoquinoline has a molecular weight of 205.33 g/mol, XLogP of 3.35, 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-3,4,6,7-tetrahydroisoquinoline is sourced from PubChem (CID 123451986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).