2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide

C9H16F2N2O3S — CID 107770016

IUPAC2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O3S/c1-6(15)12-7(5-17)9(16)13(2-3-14)4-8(10)11/h7-8,14,17H,2-5H2,1H3,(H,12,15)
InChIKeySGAXHEQOOHXAOX-UHFFFAOYSA-N
MW270.30 g/mol
LogP-0.49
Rot. Bonds7

About 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide

2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide (PubChem CID 107770016) has the molecular formula C9H16F2N2O3S and a molecular weight of 270.30 g/mol. Its IUPAC name is 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide
PubChem CID107770016
Molecular FormulaC9H16F2N2O3S
Molecular Weight270.30 g/mol
Exact Mass270.08
IUPAC Name2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O3S/c1-6(15)12-7(5-17)9(16)13(2-3-14)4-8(10)11/h7-8,14,17H,2-5H2,1H3,(H,12,15)
InChIKeySGAXHEQOOHXAOX-UHFFFAOYSA-N
XLogP-0.49
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Me-Cys(1)-Gly-ol.Me-Cys(1)-Gly-ol
CID 76684344
Me-Sar-Ser-Cys-Gly-NH2
CID 87655298
2-[methyl-[(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
CID 88506912
2-[[(2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 88506913
2-(butan-2-ylamino)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 54874849
2-(ethylamino)-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 55121486
2-[2-hydroxyethyl(propyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60691864
2-[2-hydroxyethyl(propan-2-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 60691894
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 60952485
N-(2-hydroxyethyl)-2-(propan-2-ylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60953734
(2S)-2-amino-N-(2-hydroxyethyl)-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61165148
N-(2-hydroxyethyl)-2-[propyl(2,2,2-trifluoroethyl)amino]acetamide
CID 61608096

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide (CID 107770016) is 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)N(CCO)CC(F)F.
What is the InChIKey of 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide?
The InChIKey is SGAXHEQOOHXAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O3S/c1-6(15)12-7(5-17)9(16)13(2-3-14)4-8(10)11/h7-8,14,17H,2-5H2,1H3,(H,12,15).
What are the key properties of 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide?
2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide has a molecular weight of 270.30 g/mol, XLogP of -0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107770016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).