3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide

C8H15F2NOS — CID 134298734

IUPAC3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide
SMILESCNC(=O)CCSCCC(C)(F)F
InChIInChI=1S/C8H15F2NOS/c1-8(9,10)4-6-13-5-3-7(12)11-2/h3-6H2,1-2H3,(H,11,12)
InChIKeyCUMGNZJRMXXKBZ-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.90
Rot. Bonds6

About 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide

3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide (PubChem CID 134298734) has the molecular formula C8H15F2NOS and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide
PubChem CID134298734
Molecular FormulaC8H15F2NOS
Molecular Weight211.28 g/mol
Exact Mass211.08
IUPAC Name3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide
SMILESCNC(=O)CCSCCC(C)(F)F
InChIInChI=1S/C8H15F2NOS/c1-8(9,10)4-6-13-5-3-7(12)11-2/h3-6H2,1-2H3,(H,11,12)
InChIKeyCUMGNZJRMXXKBZ-UHFFFAOYSA-N
XLogP1.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide?
The IUPAC name of 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide (CID 134298734) is 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide.
What is the SMILES notation for 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide?
The canonical SMILES for 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide is CNC(=O)CCSCCC(C)(F)F.
What is the InChIKey of 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide?
The InChIKey is CUMGNZJRMXXKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NOS/c1-8(9,10)4-6-13-5-3-7(12)11-2/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide?
3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide has a molecular weight of 211.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutylsulfanyl)-N-methylpropanamide is sourced from PubChem (CID 134298734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).