(2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C5H7F3N2O2S — CID 15942601

IUPAC(2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESNC(=O)[C@@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O2S/c6-5(7,8)4(12)10-2(1-13)3(9)11/h2,13H,1H2,(H2,9,11)(H,10,12)/t2-/m1/s1
InChIKeyATZUTPNQVSHGAU-UWTATZPHSA-N
MW216.18 g/mol
LogP-0.55
Rot. Bonds3

About (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 15942601) has the molecular formula C5H7F3N2O2S and a molecular weight of 216.18 g/mol. Its IUPAC name is (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID15942601
Molecular FormulaC5H7F3N2O2S
Molecular Weight216.18 g/mol
Exact Mass216.02
IUPAC Name(2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESNC(=O)[C@@H](CS)NC(=O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O2S/c6-5(7,8)4(12)10-2(1-13)3(9)11/h2,13H,1H2,(H2,9,11)(H,10,12)/t2-/m1/s1
InChIKeyATZUTPNQVSHGAU-UWTATZPHSA-N
XLogP-0.55
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 15942601) is (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is NC(=O)[C@@H](CS)NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is ATZUTPNQVSHGAU-UWTATZPHSA-N. The full InChI is InChI=1S/C5H7F3N2O2S/c6-5(7,8)4(12)10-2(1-13)3(9)11/h2,13H,1H2,(H2,9,11)(H,10,12)/t2-/m1/s1.
What are the key properties of (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
(2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 216.18 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 15942601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).