2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide

C8H11F4NOS — CID 103733422

IUPAC2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide
SMILESO=C(NC1CCSCC1)C(F)(F)C(F)F
InChIInChI=1S/C8H11F4NOS/c9-6(10)8(11,12)7(14)13-5-1-3-15-4-2-5/h5-6H,1-4H2,(H,13,14)
InChIKeyABFZNUXJQTZVDQ-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.90
Rot. Bonds3

About 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide

2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide (PubChem CID 103733422) has the molecular formula C8H11F4NOS and a molecular weight of 245.24 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide
PubChem CID103733422
Molecular FormulaC8H11F4NOS
Molecular Weight245.24 g/mol
Exact Mass245.05
IUPAC Name2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide
SMILESO=C(NC1CCSCC1)C(F)(F)C(F)F
InChIInChI=1S/C8H11F4NOS/c9-6(10)8(11,12)7(14)13-5-1-3-15-4-2-5/h5-6H,1-4H2,(H,13,14)
InChIKeyABFZNUXJQTZVDQ-UHFFFAOYSA-N
XLogP1.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide?
The IUPAC name of 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide (CID 103733422) is 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide?
The canonical SMILES for 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide is O=C(NC1CCSCC1)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide?
The InChIKey is ABFZNUXJQTZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4NOS/c9-6(10)8(11,12)7(14)13-5-1-3-15-4-2-5/h5-6H,1-4H2,(H,13,14).
What are the key properties of 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide?
2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide has a molecular weight of 245.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N-(thian-4-yl)propanamide is sourced from PubChem (CID 103733422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).