5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol

C16H12F4O4S — CID 121269926

IUPAC5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=S1(=O)CCC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F
InChIInChI=1S/C16H12F4O4S/c17-8-5-9(18)7-10(6-8)24-12-1-2-13-14(15(12)16(19)20)11(21)3-4-25(13,22)23/h1-2,5-7,11,16,21H,3-4H2
InChIKeyNWOVRJBAQZTUDO-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.91
Rot. Bonds3

About 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol

5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 121269926) has the molecular formula C16H12F4O4S and a molecular weight of 376.33 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID121269926
Molecular FormulaC16H12F4O4S
Molecular Weight376.33 g/mol
Exact Mass376.04
IUPAC Name5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=S1(=O)CCC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F
InChIInChI=1S/C16H12F4O4S/c17-8-5-9(18)7-10(6-8)24-12-1-2-13-14(15(12)16(19)20)11(21)3-4-25(13,22)23/h1-2,5-7,11,16,21H,3-4H2
InChIKeyNWOVRJBAQZTUDO-UHFFFAOYSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol (CID 121269926) is 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol is O=S1(=O)CCC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F.
What is the InChIKey of 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is NWOVRJBAQZTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O4S/c17-8-5-9(18)7-10(6-8)24-12-1-2-13-14(15(12)16(19)20)11(21)3-4-25(13,22)23/h1-2,5-7,11,16,21H,3-4H2.
What are the key properties of 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol?
5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 376.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-6-(3,5-difluorophenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 121269926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).