4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one

C16H10F2O3S — CID 3013131

IUPAC4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(Sc3ccc(F)cc3F)c2c1
InChIInChI=1S/C16H10F2O3S/c1-20-10-3-4-13-11(7-10)15(8-16(19)21-13)22-14-5-2-9(17)6-12(14)18/h2-8H,1H3
InChIKeyZRJTTWBYHWXDIJ-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.23
Rot. Bonds3

About 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one

4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one (PubChem CID 3013131) has the molecular formula C16H10F2O3S and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one
PubChem CID3013131
Molecular FormulaC16H10F2O3S
Molecular Weight320.32 g/mol
Exact Mass320.03
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(Sc3ccc(F)cc3F)c2c1
InChIInChI=1S/C16H10F2O3S/c1-20-10-3-4-13-11(7-10)15(8-16(19)21-13)22-14-5-2-9(17)6-12(14)18/h2-8H,1H3
InChIKeyZRJTTWBYHWXDIJ-UHFFFAOYSA-N
XLogP4.23
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one (CID 3013131) is 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(Sc3ccc(F)cc3F)c2c1.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one?
The InChIKey is ZRJTTWBYHWXDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2O3S/c1-20-10-3-4-13-11(7-10)15(8-16(19)21-13)22-14-5-2-9(17)6-12(14)18/h2-8H,1H3.
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one?
4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one has a molecular weight of 320.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfanyl-6-methoxychromen-2-one is sourced from PubChem (CID 3013131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).