2,2,3,4,4,4-hexafluorobutane-1-thiol

C4H4F6S — CID 57302437

IUPAC2,2,3,4,4,4-hexafluorobutane-1-thiol
SMILESFC(C(F)(F)F)C(F)(F)CS
InChIInChI=1S/C4H4F6S/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2
InChIKeyRFCILIOMUIQBRY-UHFFFAOYSA-N
MW198.13 g/mol
LogP2.45
Rot. Bonds2

About 2,2,3,4,4,4-hexafluorobutane-1-thiol

2,2,3,4,4,4-hexafluorobutane-1-thiol (PubChem CID 57302437) has the molecular formula C4H4F6S and a molecular weight of 198.13 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluorobutane-1-thiol.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluorobutane-1-thiol
PubChem CID57302437
Molecular FormulaC4H4F6S
Molecular Weight198.13 g/mol
Exact Mass197.99
IUPAC Name2,2,3,4,4,4-hexafluorobutane-1-thiol
SMILESFC(C(F)(F)F)C(F)(F)CS
InChIInChI=1S/C4H4F6S/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2
InChIKeyRFCILIOMUIQBRY-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,4-hexafluorobutane-1-thiol?
The IUPAC name of 2,2,3,4,4,4-hexafluorobutane-1-thiol (CID 57302437) is 2,2,3,4,4,4-hexafluorobutane-1-thiol.
What is the SMILES notation for 2,2,3,4,4,4-hexafluorobutane-1-thiol?
The canonical SMILES for 2,2,3,4,4,4-hexafluorobutane-1-thiol is FC(C(F)(F)F)C(F)(F)CS.
What is the InChIKey of 2,2,3,4,4,4-hexafluorobutane-1-thiol?
The InChIKey is RFCILIOMUIQBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6S/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2.
What are the key properties of 2,2,3,4,4,4-hexafluorobutane-1-thiol?
2,2,3,4,4,4-hexafluorobutane-1-thiol has a molecular weight of 198.13 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexafluorobutane-1-thiol is sourced from PubChem (CID 57302437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).