sodium 4,4,5,5,5-pentafluoropentane-1-thiolate

C5H6F5NaS — CID 59109811

IUPACsodium 4,4,5,5,5-pentafluoropentane-1-thiolate
SMILESFC(F)(F)C(F)(F)CCC[S-].[Na+]
InChIInChI=1S/C5H7F5S.Na/c6-4(7,2-1-3-11)5(8,9)10;/h11H,1-3H2;/q;+1/p-1
InChIKeyKSGIGZOJNWXCMV-UHFFFAOYSA-M
MW216.15 g/mol
LogP-0.48
Rot. Bonds3

About sodium 4,4,5,5,5-pentafluoropentane-1-thiolate

sodium 4,4,5,5,5-pentafluoropentane-1-thiolate (PubChem CID 59109811) has the molecular formula C5H6F5NaS and a molecular weight of 216.15 g/mol. Its IUPAC name is sodium 4,4,5,5,5-pentafluoropentane-1-thiolate.

Molecular Properties

Compound Namesodium 4,4,5,5,5-pentafluoropentane-1-thiolate
PubChem CID59109811
Molecular FormulaC5H6F5NaS
Molecular Weight216.15 g/mol
Exact Mass216.00
IUPAC Namesodium 4,4,5,5,5-pentafluoropentane-1-thiolate
SMILESFC(F)(F)C(F)(F)CCC[S-].[Na+]
InChIInChI=1S/C5H7F5S.Na/c6-4(7,2-1-3-11)5(8,9)10;/h11H,1-3H2;/q;+1/p-1
InChIKeyKSGIGZOJNWXCMV-UHFFFAOYSA-M
XLogP-0.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2,5,5,6,6,9,9,10,10,10-tetradecafluorodecane
CID 607523
ethane;1,1,1,2,2-pentafluorohexane
CID 167481670
1,1,1,2,2-pentafluorononadecane
CID 98452406
1,1,1,2,2-pentafluoro-5-(trifluoromethoxy)pentane
CID 98454426
sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiolate
CID 101489240
1,1,1,2,2-pentafluoro-6-methylheptane
CID 20579538
dichloro(4,4,5,5,5-pentafluoropentyl)silane
CID 173354849
5-ethylsulfinyl-1,1,1,2,2-pentafluoropentane
CID 153367185
1,1,1,2,2,5,5,5-octafluoropentane
CID 22457046
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
1,1,1,2,2-pentafluoro-5-methoxysulfanylpentane
CID 168917802
8-[diamino(7,7,8,8,8-pentafluorooctyl)silyl]-1,1,1,2,2-pentafluorooctane
CID 172706114

Frequently Asked Questions

What is the IUPAC name of sodium 4,4,5,5,5-pentafluoropentane-1-thiolate?
The IUPAC name of sodium 4,4,5,5,5-pentafluoropentane-1-thiolate (CID 59109811) is sodium 4,4,5,5,5-pentafluoropentane-1-thiolate.
What is the SMILES notation for sodium 4,4,5,5,5-pentafluoropentane-1-thiolate?
The canonical SMILES for sodium 4,4,5,5,5-pentafluoropentane-1-thiolate is FC(F)(F)C(F)(F)CCC[S-].[Na+].
What is the InChIKey of sodium 4,4,5,5,5-pentafluoropentane-1-thiolate?
The InChIKey is KSGIGZOJNWXCMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7F5S.Na/c6-4(7,2-1-3-11)5(8,9)10;/h11H,1-3H2;/q;+1/p-1.
What are the key properties of sodium 4,4,5,5,5-pentafluoropentane-1-thiolate?
sodium 4,4,5,5,5-pentafluoropentane-1-thiolate has a molecular weight of 216.15 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,4,5,5,5-pentafluoropentane-1-thiolate is sourced from PubChem (CID 59109811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).