4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol

C12H15F2NO3S — CID 79891410

IUPAC4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
SMILESO=S1(=O)CCC(NCc2cc(F)c(O)c(F)c2)CC1
InChIInChI=1S/C12H15F2NO3S/c13-10-5-8(6-11(14)12(10)16)7-15-9-1-3-19(17,18)4-2-9/h5-6,9,15-16H,1-4,7H2
InChIKeyXZHXYJVTHSXKPR-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.34
Rot. Bonds3

About 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol

4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol (PubChem CID 79891410) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
PubChem CID79891410
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
SMILESO=S1(=O)CCC(NCc2cc(F)c(O)c(F)c2)CC1
InChIInChI=1S/C12H15F2NO3S/c13-10-5-8(6-11(14)12(10)16)7-15-9-1-3-19(17,18)4-2-9/h5-6,9,15-16H,1-4,7H2
InChIKeyXZHXYJVTHSXKPR-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 43614860
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
2,6-difluoro-4-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 79831119
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
5-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 79832476
2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
CID 113251438
4-[(cyclopropylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63051609
2,6-difluoro-4-[[(3-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 103735291
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
CID 83235550
4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
CID 43511571
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
CID 165451307

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol?
The IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol (CID 79891410) is 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol is O=S1(=O)CCC(NCc2cc(F)c(O)c(F)c2)CC1.
What is the InChIKey of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol?
The InChIKey is XZHXYJVTHSXKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-10-5-8(6-11(14)12(10)16)7-15-9-1-3-19(17,18)4-2-9/h5-6,9,15-16H,1-4,7H2.
What are the key properties of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol?
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol has a molecular weight of 291.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol is sourced from PubChem (CID 79891410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).