[4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid

C22H16FNO3S2 — CID 174374750

IUPAC[4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(C2=C(c3cccnc3)C(C=S)c3cc(F)ccc3O2)cc1
InChIInChI=1S/C22H16FNO3S2/c23-17-7-8-20-18(10-17)19(12-28)21(16-2-1-9-24-11-16)22(27-20)15-5-3-14(4-6-15)13-29(25)26/h1-12,19H,13H2,(H,25,26)
InChIKeyJFZZHAFOQQVJJH-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.99
Rot. Bonds5

About [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid

[4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid (PubChem CID 174374750) has the molecular formula C22H16FNO3S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid
PubChem CID174374750
Molecular FormulaC22H16FNO3S2
Molecular Weight425.51 g/mol
Exact Mass425.06
IUPAC Name[4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(C2=C(c3cccnc3)C(C=S)c3cc(F)ccc3O2)cc1
InChIInChI=1S/C22H16FNO3S2/c23-17-7-8-20-18(10-17)19(12-28)21(16-2-1-9-24-11-16)22(27-20)15-5-3-14(4-6-15)13-29(25)26/h1-12,19H,13H2,(H,25,26)
InChIKeyJFZZHAFOQQVJJH-UHFFFAOYSA-N
XLogP4.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid?
The IUPAC name of [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid (CID 174374750) is [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid is O=S(O)Cc1ccc(C2=C(c3cccnc3)C(C=S)c3cc(F)ccc3O2)cc1.
What is the InChIKey of [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid?
The InChIKey is JFZZHAFOQQVJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S2/c23-17-7-8-20-18(10-17)19(12-28)21(16-2-1-9-24-11-16)22(27-20)15-5-3-14(4-6-15)13-29(25)26/h1-12,19H,13H2,(H,25,26).
What are the key properties of [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid?
[4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid has a molecular weight of 425.51 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174374750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).