7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one

C18H16O3S — CID 52728159

IUPAC7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
SMILESCc1ccccc1SCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C18H16O3S/c1-11-5-3-4-6-16(11)22-10-13-9-17(20)21-18-12(2)15(19)8-7-14(13)18/h3-9,19H,10H2,1-2H3
InChIKeyCMQGUYHZMYZEQI-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.41
Rot. Bonds3

About 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one

7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one (PubChem CID 52728159) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
PubChem CID52728159
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
SMILESCc1ccccc1SCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C18H16O3S/c1-11-5-3-4-6-16(11)22-10-13-9-17(20)21-18-12(2)15(19)8-7-14(13)18/h3-9,19H,10H2,1-2H3
InChIKeyCMQGUYHZMYZEQI-UHFFFAOYSA-N
XLogP4.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.41
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

4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
CID 8605334
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 55424966
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 41289392
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18139034
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31158184

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one (CID 52728159) is 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one is Cc1ccccc1SCc1cc(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one?
The InChIKey is CMQGUYHZMYZEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-11-5-3-4-6-16(11)22-10-13-9-17(20)21-18-12(2)15(19)8-7-14(13)18/h3-9,19H,10H2,1-2H3.
What are the key properties of 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one?
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one has a molecular weight of 312.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 52728159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).