2,2-difluoro-3-(sulfanylamino)propanoic acid

C3H5F2NO2S — CID 167292572

IUPAC2,2-difluoro-3-(sulfanylamino)propanoic acid
SMILESO=C(O)C(F)(F)CNS
InChIInChI=1S/C3H5F2NO2S/c4-3(5,1-6-9)2(7)8/h6,9H,1H2,(H,7,8)
InChIKeyYYDBLXJPRCSYEM-UHFFFAOYSA-N
MW157.14 g/mol
LogP0.14
Rot. Bonds3

About 2,2-difluoro-3-(sulfanylamino)propanoic acid

2,2-difluoro-3-(sulfanylamino)propanoic acid (PubChem CID 167292572) has the molecular formula C3H5F2NO2S and a molecular weight of 157.14 g/mol. Its IUPAC name is 2,2-difluoro-3-(sulfanylamino)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(sulfanylamino)propanoic acid
PubChem CID167292572
Molecular FormulaC3H5F2NO2S
Molecular Weight157.14 g/mol
Exact Mass157.00
IUPAC Name2,2-difluoro-3-(sulfanylamino)propanoic acid
SMILESO=C(O)C(F)(F)CNS
InChIInChI=1S/C3H5F2NO2S/c4-3(5,1-6-9)2(7)8/h6,9H,1H2,(H,7,8)
InChIKeyYYDBLXJPRCSYEM-UHFFFAOYSA-N
XLogP0.14
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

alpha-Fluoro-beta-alanine
CID 13351
3-Amino-2,2-difluoropropanoic acid hydrochloride
CID 50998843
3-Amino-2,2-difluoropropanoic acid
CID 2756405
alpha-Fluoro-beta-alanine, (S)-
CID 6999943
3-Amino-3-fluoropropanoic acid
CID 22311168
3-Amino-2-fluoropropanoic acid, (2R)-
CID 6999945
3-Azaniumyl-2,2-difluoropropanoate
CID 7019453
3-Amino-2,2,3-trifluoropropanoic acid
CID 20508328
2-(Aminomethyl)-2,3,3,3-tetrafluoropropanoic acid
CID 86635894
2-Fluoro-3-(sulfanylamino)propanoic acid
CID 123745992
3-(Trifluoromethylsulfanylamino)propanoic acid
CID 129294840
2-(Aminomethyl)-2,3,3-trifluoropropanoic acid
CID 175603420

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(sulfanylamino)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(sulfanylamino)propanoic acid (CID 167292572) is 2,2-difluoro-3-(sulfanylamino)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(sulfanylamino)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(sulfanylamino)propanoic acid is O=C(O)C(F)(F)CNS.
What is the InChIKey of 2,2-difluoro-3-(sulfanylamino)propanoic acid?
The InChIKey is YYDBLXJPRCSYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F2NO2S/c4-3(5,1-6-9)2(7)8/h6,9H,1H2,(H,7,8).
What are the key properties of 2,2-difluoro-3-(sulfanylamino)propanoic acid?
2,2-difluoro-3-(sulfanylamino)propanoic acid has a molecular weight of 157.14 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(sulfanylamino)propanoic acid is sourced from PubChem (CID 167292572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).