2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid

C6H9F2NO3S — CID 104570234

IUPAC2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC(F)F
InChIInChI=1S/C6H9F2NO3S/c7-4(8)1-9-5(10)2-13-3-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyOLJGSMICKWTCDY-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.19
Rot. Bonds6

About 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570234) has the molecular formula C6H9F2NO3S and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104570234
Molecular FormulaC6H9F2NO3S
Molecular Weight213.20 g/mol
Exact Mass213.03
IUPAC Name2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC(F)F
InChIInChI=1S/C6H9F2NO3S/c7-4(8)1-9-5(10)2-13-3-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyOLJGSMICKWTCDY-UHFFFAOYSA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid (CID 104570234) is 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OLJGSMICKWTCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3S/c7-4(8)1-9-5(10)2-13-3-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 213.20 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).