4,4,5,5,5-pentafluoropentane-2-thiol

C5H7F5S — CID 87288774

IUPAC4,4,5,5,5-pentafluoropentane-2-thiol
SMILESCC(S)CC(F)(F)C(F)(F)F
InChIInChI=1S/C5H7F5S/c1-3(11)2-4(6,7)5(8,9)10/h3,11H,2H2,1H3
InChIKeyYNPOMPGKBWIWNE-UHFFFAOYSA-N
MW194.17 g/mol
LogP2.89
Rot. Bonds2

About 4,4,5,5,5-pentafluoropentane-2-thiol

4,4,5,5,5-pentafluoropentane-2-thiol (PubChem CID 87288774) has the molecular formula C5H7F5S and a molecular weight of 194.17 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentane-2-thiol.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentane-2-thiol
PubChem CID87288774
Molecular FormulaC5H7F5S
Molecular Weight194.17 g/mol
Exact Mass194.02
IUPAC Name4,4,5,5,5-pentafluoropentane-2-thiol
SMILESCC(S)CC(F)(F)C(F)(F)F
InChIInChI=1S/C5H7F5S/c1-3(11)2-4(6,7)5(8,9)10/h3,11H,2H2,1H3
InChIKeyYNPOMPGKBWIWNE-UHFFFAOYSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Perfluorobutyl)ethanethiol
CID 109607
3,3,4,4,4-Pentafluorobutane-1-thiol
CID 109606
1,1,1-Trifluoropropane-2-thiol
CID 15587763
4,4,4-Trifluorobutane-1-thiol
CID 21255083
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
1,1,1,4,4,4-Hexafluorobutane-2,3-dithiol
CID 58489749
Nonafluoro-1-hexanethiol
CID 140806510
Octafluoropentanethiol
CID 129814399
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1-thiol
CID 14492232
4,4,5,5,6,6,6-Heptafluorohexane-1-thiol
CID 20130124
1,1,2,2,3,3-Hexafluorobutane-1-thiol
CID 21652720
2,2-Difluoropropane-1-thiol
CID 23297515

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentane-2-thiol?
The IUPAC name of 4,4,5,5,5-pentafluoropentane-2-thiol (CID 87288774) is 4,4,5,5,5-pentafluoropentane-2-thiol.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentane-2-thiol?
The canonical SMILES for 4,4,5,5,5-pentafluoropentane-2-thiol is CC(S)CC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentane-2-thiol?
The InChIKey is YNPOMPGKBWIWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F5S/c1-3(11)2-4(6,7)5(8,9)10/h3,11H,2H2,1H3.
What are the key properties of 4,4,5,5,5-pentafluoropentane-2-thiol?
4,4,5,5,5-pentafluoropentane-2-thiol has a molecular weight of 194.17 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentane-2-thiol is sourced from PubChem (CID 87288774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).