1,1,1,4,4,4-hexafluorobutane-2,3-dithiol

C4H4F6S2 — CID 58489749

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dithiol
SMILESFC(F)(F)C(S)C(S)C(F)(F)F
InChIInChI=1S/C4H4F6S2/c5-3(6,7)1(11)2(12)4(8,9)10/h1-2,11-12H
InChIKeyVAMJQXNLYIWNPK-UHFFFAOYSA-N
MW230.20 g/mol
LogP2.71
Rot. Bonds1

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

1,1,1,4,4,4-hexafluorobutane-2,3-dithiol (PubChem CID 58489749) has the molecular formula C4H4F6S2 and a molecular weight of 230.20 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dithiol
PubChem CID58489749
Molecular FormulaC4H4F6S2
Molecular Weight230.20 g/mol
Exact Mass229.97
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dithiol
SMILESFC(F)(F)C(S)C(S)C(F)(F)F
InChIInChI=1S/C4H4F6S2/c5-3(6,7)1(11)2(12)4(8,9)10/h1-2,11-12H
InChIKeyVAMJQXNLYIWNPK-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol (CID 58489749) is 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol is FC(F)(F)C(S)C(S)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol?
The InChIKey is VAMJQXNLYIWNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6S2/c5-3(6,7)1(11)2(12)4(8,9)10/h1-2,11-12H.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol?
1,1,1,4,4,4-hexafluorobutane-2,3-dithiol has a molecular weight of 230.20 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dithiol is sourced from PubChem (CID 58489749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).