1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol

C15H13F2NO3S2 — CID 87068047

IUPAC1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol
SMILESCc1ccccc1C1=C(O)c2sccc2N(CC(F)F)S1(=O)=O
InChIInChI=1S/C15H13F2NO3S2/c1-9-4-2-3-5-10(9)15-13(19)14-11(6-7-22-14)18(8-12(16)17)23(15,20)21/h2-7,12,19H,8H2,1H3
InChIKeyZMNUFXRPRXRAOS-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.86
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol

1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol (PubChem CID 87068047) has the molecular formula C15H13F2NO3S2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol
PubChem CID87068047
Molecular FormulaC15H13F2NO3S2
Molecular Weight357.40 g/mol
Exact Mass357.03
IUPAC Name1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol
SMILESCc1ccccc1C1=C(O)c2sccc2N(CC(F)F)S1(=O)=O
InChIInChI=1S/C15H13F2NO3S2/c1-9-4-2-3-5-10(9)15-13(19)14-11(6-7-22-14)18(8-12(16)17)23(15,20)21/h2-7,12,19H,8H2,1H3
InChIKeyZMNUFXRPRXRAOS-UHFFFAOYSA-N
XLogP3.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol (CID 87068047) is 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol is Cc1ccccc1C1=C(O)c2sccc2N(CC(F)F)S1(=O)=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol?
The InChIKey is ZMNUFXRPRXRAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3S2/c1-9-4-2-3-5-10(9)15-13(19)14-11(6-7-22-14)18(8-12(16)17)23(15,20)21/h2-7,12,19H,8H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol?
1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol has a molecular weight of 357.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(2-methylphenyl)-2,2-dioxothieno[3,2-c]thiazin-4-ol is sourced from PubChem (CID 87068047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).