1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine

C9H16F3NO3S — CID 61490839

IUPAC1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
SMILESO=S1(=O)CCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-4-3-13-8-1-5-17(14,15)6-2-8/h8,13H,1-7H2
InChIKeyRHCKCGPZVJXZQO-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.73
Rot. Bonds5

About 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine

1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine (PubChem CID 61490839) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
PubChem CID61490839
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine
SMILESO=S1(=O)CCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-4-3-13-8-1-5-17(14,15)6-2-8/h8,13H,1-7H2
InChIKeyRHCKCGPZVJXZQO-UHFFFAOYSA-N
XLogP0.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine (CID 61490839) is 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine is O=S1(=O)CCC(NCCOCC(F)(F)F)CC1.
What is the InChIKey of 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
The InChIKey is RHCKCGPZVJXZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c10-9(11,12)7-16-4-3-13-8-1-5-17(14,15)6-2-8/h8,13H,1-7H2.
What are the key properties of 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine?
1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine has a molecular weight of 275.29 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thian-4-amine is sourced from PubChem (CID 61490839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).