4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C7H12F3NOS — CID 89344115

IUPAC4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCCCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3NOS/c1-13-4-2-3-6(12)11-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeySCSZFGWQPZWYFG-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.81
Rot. Bonds5

About 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 89344115) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID89344115
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Name4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCCCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H12F3NOS/c1-13-4-2-3-6(12)11-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
InChIKeySCSZFGWQPZWYFG-UHFFFAOYSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.81
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 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 89344115) is 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CSCCCC(=O)NCC(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is SCSZFGWQPZWYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c1-13-4-2-3-6(12)11-5-7(8,9)10/h2-5H2,1H3,(H,11,12).
What are the key properties of 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 215.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 89344115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).