3,3,4,4,4-pentafluorobutane-2-thiol

C4H5F5S — CID 57032580

IUPAC3,3,4,4,4-pentafluorobutane-2-thiol
SMILESCC(S)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5S/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3
InChIKeyRLRUEOOIHDVECT-UHFFFAOYSA-N
MW180.14 g/mol
LogP2.50
Rot. Bonds1

About 3,3,4,4,4-pentafluorobutane-2-thiol

3,3,4,4,4-pentafluorobutane-2-thiol (PubChem CID 57032580) has the molecular formula C4H5F5S and a molecular weight of 180.14 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutane-2-thiol.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutane-2-thiol
PubChem CID57032580
Molecular FormulaC4H5F5S
Molecular Weight180.14 g/mol
Exact Mass180.00
IUPAC Name3,3,4,4,4-pentafluorobutane-2-thiol
SMILESCC(S)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5S/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3
InChIKeyRLRUEOOIHDVECT-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobutane-2-thiol?
The IUPAC name of 3,3,4,4,4-pentafluorobutane-2-thiol (CID 57032580) is 3,3,4,4,4-pentafluorobutane-2-thiol.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutane-2-thiol?
The canonical SMILES for 3,3,4,4,4-pentafluorobutane-2-thiol is CC(S)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutane-2-thiol?
The InChIKey is RLRUEOOIHDVECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5S/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3.
What are the key properties of 3,3,4,4,4-pentafluorobutane-2-thiol?
3,3,4,4,4-pentafluorobutane-2-thiol has a molecular weight of 180.14 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutane-2-thiol is sourced from PubChem (CID 57032580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).