1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine

C11H12F3NO2S — CID 43755058

IUPAC1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCC(F)(F)F)c2ccccc21
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)7-15-9-5-6-18(16,17)10-4-2-1-3-8(9)10/h1-4,9,15H,5-7H2
InChIKeyBZKNXUBFWJEJKN-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.06
Rot. Bonds2

About 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine

1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43755058) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43755058
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCC(F)(F)F)c2ccccc21
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)7-15-9-5-6-18(16,17)10-4-2-1-3-8(9)10/h1-4,9,15H,5-7H2
InChIKeyBZKNXUBFWJEJKN-UHFFFAOYSA-N
XLogP2.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 113491993
N-[(1-methylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925158
N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925177
N-(furan-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43754917
N-(2-methoxypropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 102696007
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43538900
N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 62537076
1,1-dioxo-N-(2-thiophen-3-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61474858
N-[(1-ethylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104924977
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43755058) is 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCC(F)(F)F)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is BZKNXUBFWJEJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)7-15-9-5-6-18(16,17)10-4-2-1-3-8(9)10/h1-4,9,15H,5-7H2.
What are the key properties of 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine?
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 279.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43755058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).