1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine

C13H16F3NO2S — CID 124927475

IUPAC1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
SMILESNC1(Cc2ccccc2C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)11-4-2-1-3-10(11)9-12(17)5-7-20(18,19)8-6-12/h1-4H,5-9,17H2
InChIKeyQRMJMSDZBWBPES-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.15
Rot. Bonds2

About 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine

1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine (PubChem CID 124927475) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
PubChem CID124927475
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine
SMILESNC1(Cc2ccccc2C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)11-4-2-1-3-10(11)9-12(17)5-7-20(18,19)8-6-12/h1-4H,5-9,17H2
InChIKeyQRMJMSDZBWBPES-UHFFFAOYSA-N
XLogP2.15
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine (CID 124927475) is 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine is NC1(Cc2ccccc2C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine?
The InChIKey is QRMJMSDZBWBPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)11-4-2-1-3-10(11)9-12(17)5-7-20(18,19)8-6-12/h1-4H,5-9,17H2.
What are the key properties of 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine?
1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine has a molecular weight of 307.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine is sourced from PubChem (CID 124927475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).