1,2,2,3,3-pentafluorobutane-1-thiol

C4H5F5S — CID 88556178

IUPAC1,2,2,3,3-pentafluorobutane-1-thiol
SMILESCC(F)(F)C(F)(F)C(F)S
InChIInChI=1S/C4H5F5S/c1-3(6,7)4(8,9)2(5)10/h2,10H,1H3
InChIKeyQKPFNYCDAXKPKL-UHFFFAOYSA-N
MW180.14 g/mol
LogP2.50
Rot. Bonds2

About 1,2,2,3,3-pentafluorobutane-1-thiol

1,2,2,3,3-pentafluorobutane-1-thiol (PubChem CID 88556178) has the molecular formula C4H5F5S and a molecular weight of 180.14 g/mol. Its IUPAC name is 1,2,2,3,3-pentafluorobutane-1-thiol.

Molecular Properties

Compound Name1,2,2,3,3-pentafluorobutane-1-thiol
PubChem CID88556178
Molecular FormulaC4H5F5S
Molecular Weight180.14 g/mol
Exact Mass180.00
IUPAC Name1,2,2,3,3-pentafluorobutane-1-thiol
SMILESCC(F)(F)C(F)(F)C(F)S
InChIInChI=1S/C4H5F5S/c1-3(6,7)4(8,9)2(5)10/h2,10H,1H3
InChIKeyQKPFNYCDAXKPKL-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 52.50
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
Trifluoromethyl n-propyl disulfide
CID 550486
4,4,5,5,5-Pentafluoropentane-1-thiol
CID 11138000
1,1,1,4,4,4-Hexafluorobutane-2,3-dithiol
CID 58489749
1-Fluoro-2-(trifluoromethylsulfanyl)propane
CID 13708908
Octafluoropentanethiol
CID 129814399
Trifluoromethyl isopropyl disulfide
CID 550487
1,1,1,3,3,3-Hexafluoro-2-(propyldisulfanyl)propane
CID 71334962
2,2,3,3,4,4,5,5,5-Nonafluoropentane-1-thiol
CID 14492232

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3-pentafluorobutane-1-thiol?
The IUPAC name of 1,2,2,3,3-pentafluorobutane-1-thiol (CID 88556178) is 1,2,2,3,3-pentafluorobutane-1-thiol.
What is the SMILES notation for 1,2,2,3,3-pentafluorobutane-1-thiol?
The canonical SMILES for 1,2,2,3,3-pentafluorobutane-1-thiol is CC(F)(F)C(F)(F)C(F)S.
What is the InChIKey of 1,2,2,3,3-pentafluorobutane-1-thiol?
The InChIKey is QKPFNYCDAXKPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5S/c1-3(6,7)4(8,9)2(5)10/h2,10H,1H3.
What are the key properties of 1,2,2,3,3-pentafluorobutane-1-thiol?
1,2,2,3,3-pentafluorobutane-1-thiol has a molecular weight of 180.14 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3-pentafluorobutane-1-thiol is sourced from PubChem (CID 88556178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).