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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Related Compounds

2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 2824217
2-(3,4-dihydroisoquinolin-1-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 2822261
1-prop-1-en-2-yl-3,4-dihydroisoquinoline
CID 175704614
N,N-dimethyl-3,4-dihydroisoquinolin-1-amine
CID 10130189
2-(2-prop-2-enylsulfanylphenyl)pyrimidine
CID 69328098
bis(3,4-dihydroisoquinolin-1-yl)methanone
CID 174753154
N-(3,4-dihydroisoquinolin-1-yl)hydroxylamine
CID 87522084
2-(3,4-dihydroisoquinolin-1-yl)acetic acid
CID 4737805
1-methyl-3,4-dihydroisoquinoline tetrafluoroborate
CID 174929053
2,3-bis(prop-2-enylsulfanyl)quinoxaline
CID 51350473
1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline
CID 15313436
2-(3,4-dihydroisoquinolin-1-yl)propan-2-ol
CID 141220935

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).