1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane

C4H8F3NO3S2 — CID 574459

IUPAC1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane
SMILESO=S(=O)(O)SCCNCC(F)(F)F
InChIInChI=1S/C4H8F3NO3S2/c5-4(6,7)3-8-1-2-12-13(9,10)11/h8H,1-3H2,(H,9,10,11)
InChIKeyNDJRCXPFAHDSES-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.67
Rot. Bonds5

About 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane

1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane (PubChem CID 574459) has the molecular formula C4H8F3NO3S2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane
PubChem CID574459
Molecular FormulaC4H8F3NO3S2
Molecular Weight239.24 g/mol
Exact Mass238.99
IUPAC Name1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane
SMILESO=S(=O)(O)SCCNCC(F)(F)F
InChIInChI=1S/C4H8F3NO3S2/c5-4(6,7)3-8-1-2-12-13(9,10)11/h8H,1-3H2,(H,9,10,11)
InChIKeyNDJRCXPFAHDSES-UHFFFAOYSA-N
XLogP0.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-sulfosulfanylethylamino)butyl]-3-(trifluoromethyl)benzene
CID 154347902
4-chloro-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 106844209
2,2,2-trifluoro-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106513185
N-(2-cyclopentylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 63115831
(3R)-3,7-dimethyl-1-(2-sulfosulfanylethylamino)octane
CID 92854961
potassium;hydride;1-sulfosulfanylpropane
CID 173418467
2,2,2-trifluoro-N-[2-(3-methylbutylsulfanyl)ethyl]ethanamine
CID 107757717
N-(2-butan-2-ylsulfanylethyl)-2,2,2-trifluoroethanamine
CID 62579251
sulfuric acid;2,2,2-trifluoroethanol
CID 172737792
N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 43401592
4-(2-sulfosulfanylethylamino)butoxybenzene
CID 119088270
3-methylidene-N-(2,2,2-trifluoroethyl)pentan-1-amine
CID 170259901

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane?
The IUPAC name of 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane (CID 574459) is 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane.
What is the SMILES notation for 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane?
The canonical SMILES for 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane is O=S(=O)(O)SCCNCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane?
The InChIKey is NDJRCXPFAHDSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO3S2/c5-4(6,7)3-8-1-2-12-13(9,10)11/h8H,1-3H2,(H,9,10,11).
What are the key properties of 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane?
1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane has a molecular weight of 239.24 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(2-sulfosulfanylethylamino)ethane is sourced from PubChem (CID 574459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).