N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide

C8H15F3N2O3S2 — CID 70036403

IUPACN-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESNCC1(CNS(=O)(=O)C(F)(F)F)CCS(=O)CC1
InChIInChI=1S/C8H15F3N2O3S2/c9-8(10,11)18(15,16)13-6-7(5-12)1-3-17(14)4-2-7/h13H,1-6,12H2
InChIKeyXYISRNJYROKTHO-UHFFFAOYSA-N
MW308.35 g/mol
LogP-0.09
Rot. Bonds4

About N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 70036403) has the molecular formula C8H15F3N2O3S2 and a molecular weight of 308.35 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID70036403
Molecular FormulaC8H15F3N2O3S2
Molecular Weight308.35 g/mol
Exact Mass308.05
IUPAC NameN-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESNCC1(CNS(=O)(=O)C(F)(F)F)CCS(=O)CC1
InChIInChI=1S/C8H15F3N2O3S2/c9-8(10,11)18(15,16)13-6-7(5-12)1-3-17(14)4-2-7/h13H,1-6,12H2
InChIKeyXYISRNJYROKTHO-UHFFFAOYSA-N
XLogP-0.09
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 70036403) is N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide is NCC1(CNS(=O)(=O)C(F)(F)F)CCS(=O)CC1.
What is the InChIKey of N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is XYISRNJYROKTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O3S2/c9-8(10,11)18(15,16)13-6-7(5-12)1-3-17(14)4-2-7/h13H,1-6,12H2.
What are the key properties of N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 308.35 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-1-oxothian-4-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 70036403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).