3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one

C22H22O3S — CID 54714083

IUPAC3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(SC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H22O3S/c23-20-17-13-7-8-14-18(17)25-22(24)19(20)21(15-9-3-1-4-10-15)26-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,21,23H,2,5-6,11-12H2
InChIKeyMAFIJXGCQINFQV-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.65
Rot. Bonds4

About 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one

3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 54714083) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one
PubChem CID54714083
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(SC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H22O3S/c23-20-17-13-7-8-14-18(17)25-22(24)19(20)21(15-9-3-1-4-10-15)26-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,21,23H,2,5-6,11-12H2
InChIKeyMAFIJXGCQINFQV-UHFFFAOYSA-N
XLogP5.65
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(1-cyclooctyl-3-oxobutyl)-4-hydroxychromen-2-one
CID 155540911
[cyclopentylsulfanyl(phenyl)methyl]benzene
CID 66910804
3-(1,3-diphenylpropyl)-4-hydroxychromen-2-one
CID 54711496
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one
CID 54703322
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54706753

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one (CID 54714083) is 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(SC1CCCCC1)c1ccccc1.
What is the InChIKey of 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is MAFIJXGCQINFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c23-20-17-13-7-8-14-18(17)25-22(24)19(20)21(15-9-3-1-4-10-15)26-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,21,23H,2,5-6,11-12H2.
What are the key properties of 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one?
3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 366.48 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54714083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).