2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid

C5H7F3O3S2 — CID 116617198

IUPAC2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)CCSC(F)(F)F
InChIInChI=1S/C5H7F3O3S2/c6-5(7,8)12-1-2-13(11)3-4(9)10/h1-3H2,(H,9,10)
InChIKeyGQSJJJXGHWMLEP-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.07
Rot. Bonds5

About 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid

2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid (PubChem CID 116617198) has the molecular formula C5H7F3O3S2 and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid
PubChem CID116617198
Molecular FormulaC5H7F3O3S2
Molecular Weight236.24 g/mol
Exact Mass235.98
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)CCSC(F)(F)F
InChIInChI=1S/C5H7F3O3S2/c6-5(7,8)12-1-2-13(11)3-4(9)10/h1-3H2,(H,9,10)
InChIKeyGQSJJJXGHWMLEP-UHFFFAOYSA-N
XLogP1.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid (CID 116617198) is 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid is O=C(O)CS(=O)CCSC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid?
The InChIKey is GQSJJJXGHWMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S2/c6-5(7,8)12-1-2-13(11)3-4(9)10/h1-3H2,(H,9,10).
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid?
2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid has a molecular weight of 236.24 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]acetic acid is sourced from PubChem (CID 116617198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).