N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide

C8H15F2NOS — CID 107035802

IUPACN-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)N(C)CC(F)F
InChIInChI=1S/C8H15F2NOS/c1-5(2)7(13)8(12)11(3)4-6(9)10/h5-7,13H,4H2,1-3H3
InChIKeyMBSQHWZFZJYBBM-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.66
Rot. Bonds4

About N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide

N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide (PubChem CID 107035802) has the molecular formula C8H15F2NOS and a molecular weight of 211.28 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide
PubChem CID107035802
Molecular FormulaC8H15F2NOS
Molecular Weight211.28 g/mol
Exact Mass211.08
IUPAC NameN-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)N(C)CC(F)F
InChIInChI=1S/C8H15F2NOS/c1-5(2)7(13)8(12)11(3)4-6(9)10/h5-7,13H,4H2,1-3H3
InChIKeyMBSQHWZFZJYBBM-UHFFFAOYSA-N
XLogP1.66
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,3-dimethyl-2-sulfanylbutanamide?
The IUPAC name of N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide (CID 107035802) is N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)N(C)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide?
The InChIKey is MBSQHWZFZJYBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NOS/c1-5(2)7(13)8(12)11(3)4-6(9)10/h5-7,13H,4H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide?
N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide has a molecular weight of 211.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide is sourced from PubChem (CID 107035802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).