(2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate

C4H6F3NO2S — CID 87521806

IUPAC(2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate
SMILESNCC(S)OC(=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO2S/c5-4(6,7)3(9)10-2(11)1-8/h2,11H,1,8H2
InChIKeyUPKZSYCCTPYFRA-UHFFFAOYSA-N
MW189.16 g/mol
LogP0.31
Rot. Bonds2

About (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate

(2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate (PubChem CID 87521806) has the molecular formula C4H6F3NO2S and a molecular weight of 189.16 g/mol. Its IUPAC name is (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate
PubChem CID87521806
Molecular FormulaC4H6F3NO2S
Molecular Weight189.16 g/mol
Exact Mass189.01
IUPAC Name(2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate
SMILESNCC(S)OC(=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO2S/c5-4(6,7)3(9)10-2(11)1-8/h2,11H,1,8H2
InChIKeyUPKZSYCCTPYFRA-UHFFFAOYSA-N
XLogP0.31
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate (CID 87521806) is (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate is NCC(S)OC(=O)C(F)(F)F.
What is the InChIKey of (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate?
The InChIKey is UPKZSYCCTPYFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO2S/c5-4(6,7)3(9)10-2(11)1-8/h2,11H,1,8H2.
What are the key properties of (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate?
(2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate has a molecular weight of 189.16 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-sulfanylethyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87521806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).