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

C2H4F3NO2S — CID 23192793

IUPAC1,1,1-trifluoro-2-(sulfinoamino)ethane
SMILESO=S(O)NCC(F)(F)F
InChIInChI=1S/C2H4F3NO2S/c3-2(4,5)1-6-9(7)8/h6H,1H2,(H,7,8)
InChIKeyYECRVBLUFAFEOR-UHFFFAOYSA-N
MW163.12 g/mol
LogP0.28
Rot. Bonds2

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

1,1,1-trifluoro-2-(sulfinoamino)ethane (PubChem CID 23192793) has the molecular formula C2H4F3NO2S and a molecular weight of 163.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(sulfinoamino)ethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(sulfinoamino)ethane
PubChem CID23192793
Molecular FormulaC2H4F3NO2S
Molecular Weight163.12 g/mol
Exact Mass162.99
IUPAC Name1,1,1-trifluoro-2-(sulfinoamino)ethane
SMILESO=S(O)NCC(F)(F)F
InChIInChI=1S/C2H4F3NO2S/c3-2(4,5)1-6-9(7)8/h6H,1H2,(H,7,8)
InChIKeyYECRVBLUFAFEOR-UHFFFAOYSA-N
XLogP0.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.12
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(sulfinoamino)ethane?
The IUPAC name of 1,1,1-trifluoro-2-(sulfinoamino)ethane (CID 23192793) is 1,1,1-trifluoro-2-(sulfinoamino)ethane.
What is the SMILES notation for 1,1,1-trifluoro-2-(sulfinoamino)ethane?
The canonical SMILES for 1,1,1-trifluoro-2-(sulfinoamino)ethane is O=S(O)NCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(sulfinoamino)ethane?
The InChIKey is YECRVBLUFAFEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F3NO2S/c3-2(4,5)1-6-9(7)8/h6H,1H2,(H,7,8).
What are the key properties of 1,1,1-trifluoro-2-(sulfinoamino)ethane?
1,1,1-trifluoro-2-(sulfinoamino)ethane has a molecular weight of 163.12 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(sulfinoamino)ethane is sourced from PubChem (CID 23192793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).