2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide

C9H6F5NOS — CID 10468401

IUPAC2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide
SMILESO=C(NSc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NOS/c10-8(11,9(12,13)14)7(16)15-17-6-4-2-1-3-5-6/h1-5H,(H,15,16)
InChIKeyNWDSUCUTVUBSSP-UHFFFAOYSA-N
MW271.21 g/mol
LogP3.01
Rot. Bonds3

About 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide

2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide (PubChem CID 10468401) has the molecular formula C9H6F5NOS and a molecular weight of 271.21 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide
PubChem CID10468401
Molecular FormulaC9H6F5NOS
Molecular Weight271.21 g/mol
Exact Mass271.01
IUPAC Name2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide
SMILESO=C(NSc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NOS/c10-8(11,9(12,13)14)7(16)15-17-6-4-2-1-3-5-6/h1-5H,(H,15,16)
InChIKeyNWDSUCUTVUBSSP-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide?
The IUPAC name of 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide (CID 10468401) is 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide?
The canonical SMILES for 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide is O=C(NSc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide?
The InChIKey is NWDSUCUTVUBSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NOS/c10-8(11,9(12,13)14)7(16)15-17-6-4-2-1-3-5-6/h1-5H,(H,15,16).
What are the key properties of 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide?
2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide has a molecular weight of 271.21 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-N-phenylsulfanylpropanamide is sourced from PubChem (CID 10468401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).