3-prop-2-enylsulfinylquinoline

C12H11NOS — CID 67352224

IUPAC3-prop-2-enylsulfinylquinoline
SMILESC=CCS(=O)c1cnc2ccccc2c1
InChIInChI=1S/C12H11NOS/c1-2-7-15(14)11-8-10-5-3-4-6-12(10)13-9-11/h2-6,8-9H,1,7H2
InChIKeyUFEBFPVCBQSWSF-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.53
Rot. Bonds3

About 3-prop-2-enylsulfinylquinoline

3-prop-2-enylsulfinylquinoline (PubChem CID 67352224) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-prop-2-enylsulfinylquinoline.

Molecular Properties

Compound Name3-prop-2-enylsulfinylquinoline
PubChem CID67352224
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name3-prop-2-enylsulfinylquinoline
SMILESC=CCS(=O)c1cnc2ccccc2c1
InChIInChI=1S/C12H11NOS/c1-2-7-15(14)11-8-10-5-3-4-6-12(10)13-9-11/h2-6,8-9H,1,7H2
InChIKeyUFEBFPVCBQSWSF-UHFFFAOYSA-N
XLogP2.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.53
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 3-prop-2-enylsulfinylquinoline?
The IUPAC name of 3-prop-2-enylsulfinylquinoline (CID 67352224) is 3-prop-2-enylsulfinylquinoline.
What is the SMILES notation for 3-prop-2-enylsulfinylquinoline?
The canonical SMILES for 3-prop-2-enylsulfinylquinoline is C=CCS(=O)c1cnc2ccccc2c1.
What is the InChIKey of 3-prop-2-enylsulfinylquinoline?
The InChIKey is UFEBFPVCBQSWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-2-7-15(14)11-8-10-5-3-4-6-12(10)13-9-11/h2-6,8-9H,1,7H2.
What are the key properties of 3-prop-2-enylsulfinylquinoline?
3-prop-2-enylsulfinylquinoline has a molecular weight of 217.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfinylquinoline is sourced from PubChem (CID 67352224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).