N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C12H11F2NO3S — CID 2314696

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(SC(F)F)cc1)C1=COCCO1
InChIInChI=1S/C12H11F2NO3S/c13-12(14)19-9-3-1-8(2-4-9)15-11(16)10-7-17-5-6-18-10/h1-4,7,12H,5-6H2,(H,15,16)
InChIKeyZVUPEAMASRVQKB-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.83
Rot. Bonds4

About N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 2314696) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID2314696
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(SC(F)F)cc1)C1=COCCO1
InChIInChI=1S/C12H11F2NO3S/c13-12(14)19-9-3-1-8(2-4-9)15-11(16)10-7-17-5-6-18-10/h1-4,7,12H,5-6H2,(H,15,16)
InChIKeyZVUPEAMASRVQKB-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 2314696) is N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1ccc(SC(F)F)cc1)C1=COCCO1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is ZVUPEAMASRVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-12(14)19-9-3-1-8(2-4-9)15-11(16)10-7-17-5-6-18-10/h1-4,7,12H,5-6H2,(H,15,16).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 287.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 2314696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).