1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione

C4H2F6S2 — CID 91568617

IUPAC1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione
SMILESFC(F)(F)C(=S)C(S)C(F)(F)F
InChIInChI=1S/C4H2F6S2/c5-3(6,7)1(11)2(12)4(8,9)10/h1,11H
InChIKeyNJZLBARNABTSMI-UHFFFAOYSA-N
MW228.18 g/mol
LogP2.78
Rot. Bonds1

About 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione

1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione (PubChem CID 91568617) has the molecular formula C4H2F6S2 and a molecular weight of 228.18 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione
PubChem CID91568617
Molecular FormulaC4H2F6S2
Molecular Weight228.18 g/mol
Exact Mass227.95
IUPAC Name1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione
SMILESFC(F)(F)C(=S)C(S)C(F)(F)F
InChIInChI=1S/C4H2F6S2/c5-3(6,7)1(11)2(12)4(8,9)10/h1,11H
InChIKeyNJZLBARNABTSMI-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione (CID 91568617) is 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione is FC(F)(F)C(=S)C(S)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione?
The InChIKey is NJZLBARNABTSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6S2/c5-3(6,7)1(11)2(12)4(8,9)10/h1,11H.
What are the key properties of 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione?
1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione has a molecular weight of 228.18 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-3-sulfanylbutane-2-thione is sourced from PubChem (CID 91568617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).