4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine

C9H14F3N3O3S2 — CID 103361714

IUPAC4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O3S2/c1-2-20(16,17)6-7(13)15-19-8(6)14-3-4-18-5-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyBSWSIKLGWOOBBB-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.51
Rot. Bonds7

About 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine

4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine (PubChem CID 103361714) has the molecular formula C9H14F3N3O3S2 and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
PubChem CID103361714
Molecular FormulaC9H14F3N3O3S2
Molecular Weight333.36 g/mol
Exact Mass333.04
IUPAC Name4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O3S2/c1-2-20(16,17)6-7(13)15-19-8(6)14-3-4-18-5-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyBSWSIKLGWOOBBB-UHFFFAOYSA-N
XLogP1.51
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine (CID 103361714) is 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F.
What is the InChIKey of 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
The InChIKey is BSWSIKLGWOOBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O3S2/c1-2-20(16,17)6-7(13)15-19-8(6)14-3-4-18-5-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15).
What are the key properties of 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine has a molecular weight of 333.36 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103361714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).