2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C9H16F3NOS — CID 78761888

IUPAC2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCSC(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-3-4-5-15-7(2)8(14)13-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyOMJZBPZRCCVWRD-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.59
Rot. Bonds6

About 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78761888) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78761888
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCSC(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-3-4-5-15-7(2)8(14)13-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyOMJZBPZRCCVWRD-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.59
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 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 78761888) is 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CCCCSC(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is OMJZBPZRCCVWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-3-4-5-15-7(2)8(14)13-6-9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 243.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78761888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).