1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine

C9H17F3N2O2S — CID 55108082

IUPAC1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine
SMILESCCCN(CC(F)(F)F)C1CS(=O)(=O)CC1N
InChIInChI=1S/C9H17F3N2O2S/c1-2-3-14(6-9(10,11)12)8-5-17(15,16)4-7(8)13/h7-8H,2-6,13H2,1H3
InChIKeyCMHJWGFJACLJGJ-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.38
Rot. Bonds4

About 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine

1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine (PubChem CID 55108082) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine.

Molecular Properties

Compound Name1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine
PubChem CID55108082
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine
SMILESCCCN(CC(F)(F)F)C1CS(=O)(=O)CC1N
InChIInChI=1S/C9H17F3N2O2S/c1-2-3-14(6-9(10,11)12)8-5-17(15,16)4-7(8)13/h7-8H,2-6,13H2,1H3
InChIKeyCMHJWGFJACLJGJ-UHFFFAOYSA-N
XLogP0.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine?
The IUPAC name of 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine (CID 55108082) is 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine.
What is the SMILES notation for 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine?
The canonical SMILES for 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine is CCCN(CC(F)(F)F)C1CS(=O)(=O)CC1N.
What is the InChIKey of 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine?
The InChIKey is CMHJWGFJACLJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-2-3-14(6-9(10,11)12)8-5-17(15,16)4-7(8)13/h7-8H,2-6,13H2,1H3.
What are the key properties of 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine?
1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine has a molecular weight of 274.31 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-N-propyl-3-N-(2,2,2-trifluoroethyl)thiolane-3,4-diamine is sourced from PubChem (CID 55108082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).