4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

C17H12F2O3S — CID 8870748

IUPAC4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3cc(F)ccc3F)cc(=O)oc12
InChIInChI=1S/C17H12F2O3S/c1-9-14(20)5-3-12-10(6-16(21)22-17(9)12)8-23-15-7-11(18)2-4-13(15)19/h2-7,20H,8H2,1H3
InChIKeyAPADQJGPBJKZRR-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.38
Rot. Bonds3

About 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 8870748) has the molecular formula C17H12F2O3S and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID8870748
Molecular FormulaC17H12F2O3S
Molecular Weight334.34 g/mol
Exact Mass334.05
IUPAC Name4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3cc(F)ccc3F)cc(=O)oc12
InChIInChI=1S/C17H12F2O3S/c1-9-14(20)5-3-12-10(6-16(21)22-17(9)12)8-23-15-7-11(18)2-4-13(15)19/h2-7,20H,8H2,1H3
InChIKeyAPADQJGPBJKZRR-UHFFFAOYSA-N
XLogP4.38
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.38
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

7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
CID 8605334
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181
4-(4-fluorophenyl)-7-hydroxy-8-methylchromen-2-one
CID 59814860
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl N,N-diethylcarbamodithioate
CID 8818136
ethyl-[(3-fluorophenyl)methyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8744094
4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 112784377
4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31177480
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 47069779

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (CID 8870748) is 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CSc3cc(F)ccc3F)cc(=O)oc12.
What is the InChIKey of 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is APADQJGPBJKZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O3S/c1-9-14(20)5-3-12-10(6-16(21)22-17(9)12)8-23-15-7-11(18)2-4-13(15)19/h2-7,20H,8H2,1H3.
What are the key properties of 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 334.34 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 8870748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).