2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid

C8H13F2NO4S — CID 107478980

IUPAC2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C8H13F2NO4S/c9-6(10)3-11(1-2-12)7(13)4-16-5-8(14)15/h6,12H,1-5H2,(H,14,15)
InChIKeyXJEOCOOOXCTJHD-UHFFFAOYSA-N
MW257.26 g/mol
LogP-0.11
Rot. Bonds8

About 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 107478980) has the molecular formula C8H13F2NO4S and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID107478980
Molecular FormulaC8H13F2NO4S
Molecular Weight257.26 g/mol
Exact Mass257.05
IUPAC Name2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C8H13F2NO4S/c9-6(10)3-11(1-2-12)7(13)4-16-5-8(14)15/h6,12H,1-5H2,(H,14,15)
InChIKeyXJEOCOOOXCTJHD-UHFFFAOYSA-N
XLogP-0.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 107478980) is 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N(CCO)CC(F)F.
What is the InChIKey of 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is XJEOCOOOXCTJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4S/c9-6(10)3-11(1-2-12)7(13)4-16-5-8(14)15/h6,12H,1-5H2,(H,14,15).
What are the key properties of 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 257.26 g/mol, XLogP of -0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 107478980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).