4,4,5,5,5-pentafluoropentylsulfanylmethanol

C6H9F5OS — CID 59645564

IUPAC4,4,5,5,5-pentafluoropentylsulfanylmethanol
SMILESOCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5OS/c7-5(8,6(9,10)11)2-1-3-13-4-12/h12H,1-4H2
InChIKeyATPFCUDQLVLNKC-UHFFFAOYSA-N
MW224.19 g/mol
LogP2.65
Rot. Bonds5

About 4,4,5,5,5-pentafluoropentylsulfanylmethanol

4,4,5,5,5-pentafluoropentylsulfanylmethanol (PubChem CID 59645564) has the molecular formula C6H9F5OS and a molecular weight of 224.19 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentylsulfanylmethanol.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentylsulfanylmethanol
PubChem CID59645564
Molecular FormulaC6H9F5OS
Molecular Weight224.19 g/mol
Exact Mass224.03
IUPAC Name4,4,5,5,5-pentafluoropentylsulfanylmethanol
SMILESOCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5OS/c7-5(8,6(9,10)11)2-1-3-13-4-12/h12H,1-4H2
InChIKeyATPFCUDQLVLNKC-UHFFFAOYSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentylsulfanylmethanol?
The IUPAC name of 4,4,5,5,5-pentafluoropentylsulfanylmethanol (CID 59645564) is 4,4,5,5,5-pentafluoropentylsulfanylmethanol.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentylsulfanylmethanol?
The canonical SMILES for 4,4,5,5,5-pentafluoropentylsulfanylmethanol is OCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentylsulfanylmethanol?
The InChIKey is ATPFCUDQLVLNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F5OS/c7-5(8,6(9,10)11)2-1-3-13-4-12/h12H,1-4H2.
What are the key properties of 4,4,5,5,5-pentafluoropentylsulfanylmethanol?
4,4,5,5,5-pentafluoropentylsulfanylmethanol has a molecular weight of 224.19 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentylsulfanylmethanol is sourced from PubChem (CID 59645564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).