1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine

C10H18F3NO3S — CID 54961920

IUPAC1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine
SMILESO=S1(=O)CCC(NCCCOCC(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO3S/c11-10(12,13)8-17-5-1-4-14-9-2-6-18(15,16)7-3-9/h9,14H,1-8H2
InChIKeyKCDJVLSEIFMGTE-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.12
Rot. Bonds6

About 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine

1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine (PubChem CID 54961920) has the molecular formula C10H18F3NO3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine
PubChem CID54961920
Molecular FormulaC10H18F3NO3S
Molecular Weight289.32 g/mol
Exact Mass289.10
IUPAC Name1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine
SMILESO=S1(=O)CCC(NCCCOCC(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO3S/c11-10(12,13)8-17-5-1-4-14-9-2-6-18(15,16)7-3-9/h9,14H,1-8H2
InChIKeyKCDJVLSEIFMGTE-UHFFFAOYSA-N
XLogP1.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.12
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-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine (CID 54961920) is 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine is O=S1(=O)CCC(NCCCOCC(F)(F)F)CC1.
What is the InChIKey of 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine?
The InChIKey is KCDJVLSEIFMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3S/c11-10(12,13)8-17-5-1-4-14-9-2-6-18(15,16)7-3-9/h9,14H,1-8H2.
What are the key properties of 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine?
1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine has a molecular weight of 289.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[3-(2,2,2-trifluoroethoxy)propyl]thian-4-amine is sourced from PubChem (CID 54961920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).