1,1,1,2,3-pentafluorobutane-2,3-dithiol

C4H5F5S2 — CID 122575831

IUPAC1,1,1,2,3-pentafluorobutane-2,3-dithiol
SMILESCC(F)(S)C(F)(S)C(F)(F)F
InChIInChI=1S/C4H5F5S2/c1-2(5,10)3(6,11)4(7,8)9/h10-11H,1H3
InChIKeyWQUQSTAWMPIPQP-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.76
Rot. Bonds1

About 1,1,1,2,3-pentafluorobutane-2,3-dithiol

1,1,1,2,3-pentafluorobutane-2,3-dithiol (PubChem CID 122575831) has the molecular formula C4H5F5S2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1,1,1,2,3-pentafluorobutane-2,3-dithiol.

Molecular Properties

Compound Name1,1,1,2,3-pentafluorobutane-2,3-dithiol
PubChem CID122575831
Molecular FormulaC4H5F5S2
Molecular Weight212.21 g/mol
Exact Mass211.98
IUPAC Name1,1,1,2,3-pentafluorobutane-2,3-dithiol
SMILESCC(F)(S)C(F)(S)C(F)(F)F
InChIInChI=1S/C4H5F5S2/c1-2(5,10)3(6,11)4(7,8)9/h10-11H,1H3
InChIKeyWQUQSTAWMPIPQP-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,3-pentafluorobutane-2,3-dithiol 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 1,1,1,2,3-pentafluorobutane-2,3-dithiol?
The IUPAC name of 1,1,1,2,3-pentafluorobutane-2,3-dithiol (CID 122575831) is 1,1,1,2,3-pentafluorobutane-2,3-dithiol.
What is the SMILES notation for 1,1,1,2,3-pentafluorobutane-2,3-dithiol?
The canonical SMILES for 1,1,1,2,3-pentafluorobutane-2,3-dithiol is CC(F)(S)C(F)(S)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3-pentafluorobutane-2,3-dithiol?
The InChIKey is WQUQSTAWMPIPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5S2/c1-2(5,10)3(6,11)4(7,8)9/h10-11H,1H3.
What are the key properties of 1,1,1,2,3-pentafluorobutane-2,3-dithiol?
1,1,1,2,3-pentafluorobutane-2,3-dithiol has a molecular weight of 212.21 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3-pentafluorobutane-2,3-dithiol is sourced from PubChem (CID 122575831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).