7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline

C12H15NO2S — CID 10588353

IUPAC7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESC=CCS(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C12H15NO2S/c1-2-7-16(14,15)12-4-3-10-5-6-13-9-11(10)8-12/h2-4,8,13H,1,5-7,9H2
InChIKeyNDEMHFPBEOKPIK-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.29
Rot. Bonds3

About 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline

7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10588353) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID10588353
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline
SMILESC=CCS(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C12H15NO2S/c1-2-7-16(14,15)12-4-3-10-5-6-13-9-11(10)8-12/h2-4,8,13H,1,5-7,9H2
InChIKeyNDEMHFPBEOKPIK-UHFFFAOYSA-N
XLogP1.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
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 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline (CID 10588353) is 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline is C=CCS(=O)(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NDEMHFPBEOKPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-7-16(14,15)12-4-3-10-5-6-13-9-11(10)8-12/h2-4,8,13H,1,5-7,9H2.
What are the key properties of 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline?
7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 237.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-enylsulfonyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10588353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).