(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine

C12H15F2NO2S — CID 115859778

IUPAC(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine
SMILESNC(c1c(F)cccc1F)C1CCCCS1(=O)=O
InChIInChI=1S/C12H15F2NO2S/c13-8-4-3-5-9(14)11(8)12(15)10-6-1-2-7-18(10,16)17/h3-5,10,12H,1-2,6-7,15H2
InChIKeyGHQPFMOOVLSHCD-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.93
Rot. Bonds2

About (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine

(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine (PubChem CID 115859778) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine.

Molecular Properties

Compound Name(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine
PubChem CID115859778
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine
SMILESNC(c1c(F)cccc1F)C1CCCCS1(=O)=O
InChIInChI=1S/C12H15F2NO2S/c13-8-4-3-5-9(14)11(8)12(15)10-6-1-2-7-18(10,16)17/h3-5,10,12H,1-2,6-7,15H2
InChIKeyGHQPFMOOVLSHCD-UHFFFAOYSA-N
XLogP1.93
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883860
2-(2,6-difluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 104522099
cycloheptyl-(2,6-difluorophenyl)methanamine
CID 65399556
(R)-cyclohexyl-(2,6-difluorophenyl)methanamine;hydrochloride
CID 171204110
3,4-dihydro-2H-chromen-8-yl-(1,1-dioxothian-2-yl)methanamine
CID 105049108
(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine
CID 105035828
(2,5-dichlorothiophen-3-yl)-(1,1-dioxothian-2-yl)methanamine
CID 104518425
2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115843641
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518399
(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518749
(5-bromo-4-chlorothiophen-2-yl)-(1,1-dioxothian-2-yl)methanamine
CID 104519017
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine?
The IUPAC name of (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine (CID 115859778) is (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine.
What is the SMILES notation for (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine?
The canonical SMILES for (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine is NC(c1c(F)cccc1F)C1CCCCS1(=O)=O.
What is the InChIKey of (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine?
The InChIKey is GHQPFMOOVLSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-8-4-3-5-9(14)11(8)12(15)10-6-1-2-7-18(10,16)17/h3-5,10,12H,1-2,6-7,15H2.
What are the key properties of (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine?
(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine has a molecular weight of 275.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine is sourced from PubChem (CID 115859778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).