2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline

C19H15F2NOS — CID 23614348

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline
SMILESC=CCOc1cc(SCc2cccc(F)c2F)nc2ccccc12
InChIInChI=1S/C19H15F2NOS/c1-2-10-23-17-11-18(22-16-9-4-3-7-14(16)17)24-12-13-6-5-8-15(20)19(13)21/h2-9,11H,1,10,12H2
InChIKeyUKJQGGXJBKOQQN-UHFFFAOYSA-N
MW343.40 g/mol
LogP5.37
Rot. Bonds6

About 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline

2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline (PubChem CID 23614348) has the molecular formula C19H15F2NOS and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline
PubChem CID23614348
Molecular FormulaC19H15F2NOS
Molecular Weight343.40 g/mol
Exact Mass343.08
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline
SMILESC=CCOc1cc(SCc2cccc(F)c2F)nc2ccccc12
InChIInChI=1S/C19H15F2NOS/c1-2-10-23-17-11-18(22-16-9-4-3-7-14(16)17)24-12-13-6-5-8-15(20)19(13)21/h2-9,11H,1,10,12H2
InChIKeyUKJQGGXJBKOQQN-UHFFFAOYSA-N
XLogP5.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
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 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline (CID 23614348) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline is C=CCOc1cc(SCc2cccc(F)c2F)nc2ccccc12.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline?
The InChIKey is UKJQGGXJBKOQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NOS/c1-2-10-23-17-11-18(22-16-9-4-3-7-14(16)17)24-12-13-6-5-8-15(20)19(13)21/h2-9,11H,1,10,12H2.
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline has a molecular weight of 343.40 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline is sourced from PubChem (CID 23614348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).