1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione

C8H6F9NO2S — CID 175270196

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)S.O=C1CCC(=O)N1
InChIInChI=1S/C4HF9S.C4H5NO2/c5-1(6,3(9,10)11)2(7,8)4(12,13)14;6-3-1-2-4(7)5-3/h14H;1-2H2,(H,5,6,7)
InChIKeyOMPRLGZALNKLKX-UHFFFAOYSA-N
MW351.19 g/mol
LogP2.76
Rot. Bonds2

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione (PubChem CID 175270196) has the molecular formula C8H6F9NO2S and a molecular weight of 351.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione
PubChem CID175270196
Molecular FormulaC8H6F9NO2S
Molecular Weight351.19 g/mol
Exact Mass351.00
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)S.O=C1CCC(=O)N1
InChIInChI=1S/C4HF9S.C4H5NO2/c5-1(6,3(9,10)11)2(7,8)4(12,13)14;6-3-1-2-4(7)5-3/h14H;1-2H2,(H,5,6,7)
InChIKeyOMPRLGZALNKLKX-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione (CID 175270196) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S.O=C1CCC(=O)N1.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione?
The InChIKey is OMPRLGZALNKLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9S.C4H5NO2/c5-1(6,3(9,10)11)2(7,8)4(12,13)14;6-3-1-2-4(7)5-3/h14H;1-2H2,(H,5,6,7).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione has a molecular weight of 351.19 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-thiol;pyrrolidine-2,5-dione is sourced from PubChem (CID 175270196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).