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

C19H19NO2S — CID 20539986

IUPAC5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one
SMILESO=c1ccc2c(OC(S)CCCc3ccccc3)cccc2[nH]1
InChIInChI=1S/C19H19NO2S/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/h1-3,5-7,9-10,12-13,19,23H,4,8,11H2,(H,20,21)
InChIKeyVNFHSBIKNYCNAJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.19
Rot. Bonds6

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

5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one (PubChem CID 20539986) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one
PubChem CID20539986
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one
SMILESO=c1ccc2c(OC(S)CCCc3ccccc3)cccc2[nH]1
InChIInChI=1S/C19H19NO2S/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/h1-3,5-7,9-10,12-13,19,23H,4,8,11H2,(H,20,21)
InChIKeyVNFHSBIKNYCNAJ-UHFFFAOYSA-N
XLogP4.19
TPSA42.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.19
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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Related Compounds

N-[2-oxo-6-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-5-yl]acetamide
CID 88753366
5-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540021
7-chloro-5-(3-phenylpropoxy)-1H-quinolin-2-one
CID 169119721
1-(2,6-dimethoxyphenyl)-4-phenylbutan-1-ol
CID 115791096
1-methyl-6-(4-phenyl-1-sulfanylbutoxy)-3,4-dihydroquinolin-2-one
CID 20539984
(2S)-2-amino-5-phenylpentane-1-thiol
CID 87877101
(2R)-2-amino-5-phenylpentan-1-ol
CID 20677771
(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid
CID 87952568
N-ethyl-N-(3-methylcyclohexyl)-2-[(2-oxo-1H-quinolin-5-yl)oxy]butanamide
CID 20563569
(2R)-5-phenyl-2-(2-phenylmethoxyphenoxy)pentanoic acid
CID 126455555
benzylethoxysilane
CID 66773279
1-[2-(difluoromethoxy)phenyl]-4-phenylbutan-1-ol
CID 65150664

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one?
The IUPAC name of 5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one (CID 20539986) is 5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one.
What is the SMILES notation for 5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one?
The canonical SMILES for 5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one is O=c1ccc2c(OC(S)CCCc3ccccc3)cccc2[nH]1.
What is the InChIKey of 5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one?
The InChIKey is VNFHSBIKNYCNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/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/h1-3,5-7,9-10,12-13,19,23H,4,8,11H2,(H,20,21).
What are the key properties of 5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one?
5-(4-phenyl-1-sulfanylbutoxy)-1H-quinolin-2-one has a molecular weight of 325.43 g/mol, XLogP of 4.19, 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)-1H-quinolin-2-one is sourced from PubChem (CID 20539986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).