5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one

C19H21NO2S — CID 20540021

IUPAC5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(cccc2OC(S)CCCc2ccccc2)N1
InChIInChI=1S/C19H21NO2S/c21-18-13-12-15-16(20-18)9-5-10-17(15)22-19(23)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,19,23H,4,8,11-13H2,(H,20,21)
InChIKeyPVNZKFAZTODLAP-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.23
Rot. Bonds6

About 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one

5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 20540021) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
PubChem CID20540021
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(cccc2OC(S)CCCc2ccccc2)N1
InChIInChI=1S/C19H21NO2S/c21-18-13-12-15-16(20-18)9-5-10-17(15)22-19(23)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,19,23H,4,8,11-13H2,(H,20,21)
InChIKeyPVNZKFAZTODLAP-UHFFFAOYSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one (CID 20540021) is 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(cccc2OC(S)CCCc2ccccc2)N1.
What is the InChIKey of 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PVNZKFAZTODLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c21-18-13-12-15-16(20-18)9-5-10-17(15)22-19(23)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,19,23H,4,8,11-13H2,(H,20,21).
What are the key properties of 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 327.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 20540021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).