N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide

C9H17F2NO2S — CID 107494891

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H17F2NO2S/c1-6(2)8(15)9(14)12(3-4-13)5-7(10)11/h6-8,13,15H,3-5H2,1-2H3
InChIKeyWDAPDPVWENWXRP-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.03
Rot. Bonds6

About N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide (PubChem CID 107494891) has the molecular formula C9H17F2NO2S and a molecular weight of 241.30 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide
PubChem CID107494891
Molecular FormulaC9H17F2NO2S
Molecular Weight241.30 g/mol
Exact Mass241.09
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H17F2NO2S/c1-6(2)8(15)9(14)12(3-4-13)5-7(10)11/h6-8,13,15H,3-5H2,1-2H3
InChIKeyWDAPDPVWENWXRP-UHFFFAOYSA-N
XLogP1.03
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
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 N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide (CID 107494891) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)N(CCO)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is WDAPDPVWENWXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2S/c1-6(2)8(15)9(14)12(3-4-13)5-7(10)11/h6-8,13,15H,3-5H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 241.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107494891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).