2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid

C7H8FNO2S2 — CID 118494951

IUPAC2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid
SMILESO=C(O)C(F)(CS)Nc1cccs1
InChIInChI=1S/C7H8FNO2S2/c8-7(4-12,6(10)11)9-5-2-1-3-13-5/h1-3,9,12H,4H2,(H,10,11)
InChIKeyLAOUTFZDTRUDGY-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.84
Rot. Bonds4

About 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid

2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid (PubChem CID 118494951) has the molecular formula C7H8FNO2S2 and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid
PubChem CID118494951
Molecular FormulaC7H8FNO2S2
Molecular Weight221.28 g/mol
Exact Mass221.00
IUPAC Name2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid
SMILESO=C(O)C(F)(CS)Nc1cccs1
InChIInChI=1S/C7H8FNO2S2/c8-7(4-12,6(10)11)9-5-2-1-3-13-5/h1-3,9,12H,4H2,(H,10,11)
InChIKeyLAOUTFZDTRUDGY-UHFFFAOYSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thienylglycine
CID 21071957
(2S)-2-(thiophen-2-ylamino)propanoic acid
CID 18339629
2-Thienyl-DL-alanine
CID 18378025
Thienyl-serine
CID 54412027
3-(Thiophen-2-ylamino)propanoic acid
CID 268925
3-Hydroxy-2-(thiophen-2-ylamino)propanoic acid
CID 17815789
2-(Thiophen-2-ylamino)propanoic acid;hydrochloride
CID 19743657
2-(Thiophen-2-ylamino)acetic acid;hydrochloride
CID 21998157
3-Sulfanyl-2-(thiophen-2-ylamino)propanoic acid
CID 22229337
2-Oxo-2-(thiophen-2-ylamino)acetic acid
CID 23330416
(2R)-2-(thiophen-2-ylamino)propanoic acid
CID 66619579
2-[(4-Methylthiophen-2-yl)amino]propanoic acid
CID 67530841

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid?
The IUPAC name of 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid (CID 118494951) is 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid.
What is the SMILES notation for 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid?
The canonical SMILES for 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid is O=C(O)C(F)(CS)Nc1cccs1.
What is the InChIKey of 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid?
The InChIKey is LAOUTFZDTRUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2S2/c8-7(4-12,6(10)11)9-5-2-1-3-13-5/h1-3,9,12H,4H2,(H,10,11).
What are the key properties of 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid?
2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid is sourced from PubChem (CID 118494951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).