2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

C9H16F3NO2S — CID 103726454

IUPAC2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCCCCSCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-3-4-16-6-8(15)13-5-7(14)9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15)
InChIKeyQTRRZBZYVHOACE-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.56
Rot. Bonds7

About 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 103726454) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID103726454
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESCCCCSCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-2-3-4-16-6-8(15)13-5-7(14)9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15)
InChIKeyQTRRZBZYVHOACE-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 103726454) is 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is CCCCSCC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is QTRRZBZYVHOACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-2-3-4-16-6-8(15)13-5-7(14)9(10,11)12/h7,14H,2-6H2,1H3,(H,13,15).
What are the key properties of 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 259.29 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 103726454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).