methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate

C12H13F2NO4S — CID 65171391

IUPACmethyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2ccc(F)c(F)c2)N1
InChIInChI=1S/C12H13F2NO4S/c1-19-12(16)11-6-20(17,18)5-10(15-11)7-2-3-8(13)9(14)4-7/h2-4,10-11,15H,5-6H2,1H3
InChIKeyWJBSYVIDZILIRS-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.57
Rot. Bonds2

About methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate

methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (PubChem CID 65171391) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
PubChem CID65171391
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Namemethyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CC(c2ccc(F)c(F)c2)N1
InChIInChI=1S/C12H13F2NO4S/c1-19-12(16)11-6-20(17,18)5-10(15-11)7-2-3-8(13)9(14)4-7/h2-4,10-11,15H,5-6H2,1H3
InChIKeyWJBSYVIDZILIRS-UHFFFAOYSA-N
XLogP0.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate (CID 65171391) is methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)(=O)CC(c2ccc(F)c(F)c2)N1.
What is the InChIKey of methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
The InChIKey is WJBSYVIDZILIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-19-12(16)11-6-20(17,18)5-10(15-11)7-2-3-8(13)9(14)4-7/h2-4,10-11,15H,5-6H2,1H3.
What are the key properties of methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate?
methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65171391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).