2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

C7H12F3NO3S — CID 79681872

IUPAC2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCC(O)CO)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)4-11-6(14)3-15-2-5(13)1-12/h5,12-13H,1-4H2,(H,11,14)
InChIKeyMYYSMZHJORQQKG-UHFFFAOYSA-N
MW247.24 g/mol
LogP-0.25
Rot. Bonds6

About 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide

2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 79681872) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID79681872
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSCC(O)CO)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)4-11-6(14)3-15-2-5(13)1-12/h5,12-13H,1-4H2,(H,11,14)
InChIKeyMYYSMZHJORQQKG-UHFFFAOYSA-N
XLogP-0.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 79681872) is 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSCC(O)CO)NCC(F)(F)F.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is MYYSMZHJORQQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3S/c8-7(9,10)4-11-6(14)3-15-2-5(13)1-12/h5,12-13H,1-4H2,(H,11,14).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 247.24 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 79681872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).