(2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid

C5H9F2NO2S — CID 21141225

IUPAC(2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid
SMILESO=C(O)[C@H](CCS)NC(F)F
InChIInChI=1S/C5H9F2NO2S/c6-5(7)8-3(1-2-11)4(9)10/h3,5,8,11H,1-2H2,(H,9,10)/t3-/m0/s1
InChIKeyNYYRICOQLICPPN-VKHMYHEASA-N
MW185.19 g/mol
LogP0.57
Rot. Bonds5

About (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid

(2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid (PubChem CID 21141225) has the molecular formula C5H9F2NO2S and a molecular weight of 185.19 g/mol. Its IUPAC name is (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid
PubChem CID21141225
Molecular FormulaC5H9F2NO2S
Molecular Weight185.19 g/mol
Exact Mass185.03
IUPAC Name(2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid
SMILESO=C(O)[C@H](CCS)NC(F)F
InChIInChI=1S/C5H9F2NO2S/c6-5(7)8-3(1-2-11)4(9)10/h3,5,8,11H,1-2H2,(H,9,10)/t3-/m0/s1
InChIKeyNYYRICOQLICPPN-VKHMYHEASA-N
XLogP0.57
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid (CID 21141225) is (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid is O=C(O)[C@H](CCS)NC(F)F.
What is the InChIKey of (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid?
The InChIKey is NYYRICOQLICPPN-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9F2NO2S/c6-5(7)8-3(1-2-11)4(9)10/h3,5,8,11H,1-2H2,(H,9,10)/t3-/m0/s1.
What are the key properties of (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid?
(2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid has a molecular weight of 185.19 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethylamino)-4-sulfanylbutanoic acid is sourced from PubChem (CID 21141225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).