1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane

C6H2F12S2 — CID 87154423

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane
SMILESFC(F)(F)CSSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F12S2/c7-2(8,9)1-19-20-6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
InChIKeyCMVXXMVQEDTCRC-UHFFFAOYSA-N
MW366.19 g/mol
LogP5.36
Rot. Bonds5

About 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane

1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane (PubChem CID 87154423) has the molecular formula C6H2F12S2 and a molecular weight of 366.19 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane
PubChem CID87154423
Molecular FormulaC6H2F12S2
Molecular Weight366.19 g/mol
Exact Mass365.94
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane
SMILESFC(F)(F)CSSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F12S2/c7-2(8,9)1-19-20-6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2
InChIKeyCMVXXMVQEDTCRC-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.19
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane with MolForge

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Related Compounds

Bis(trifluoroethyl)dithio
CID 15036106
1,1,1,4,4,4-Hexafluorobutane-2,3-dithiol
CID 58489749
1,1,1,4,4,4-Hexafluoro-3-sulfanylbutane-2-thione
CID 91568617
1,1,1,3,3,3-Hexafluoro-2-(propyldisulfanyl)propane
CID 71334962
1,1,1,3,3,3-Hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yldisulfanyl)propane
CID 14665818
Bis(3,3,3-trifluoropropyl) disulfide
CID 87127999
1,1,1,2,2-Pentafluoro-3-(2,2,3,3,3-pentafluoropropyldisulfanyl)propane
CID 87128375
1,1,1-Trifluoro-2-(1,1,1-trifluoropropan-2-yldisulfanyl)propane
CID 87128720
2-(Ethyldisulfanyl)-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane
CID 87154393
1-(Ethyldisulfanyl)-1,1,2,2,3,3,3-heptafluoropropane
CID 87154407
1,1,1,2,2,3,3-Heptafluoro-3-(2,2,2-trifluoroethyldisulfanyl)propane
CID 87154450
1,1,1-Trifluoro-2-(2-fluoroethyldisulfanyl)ethane
CID 87154559

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane (CID 87154423) is 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane is FC(F)(F)CSSC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane?
The InChIKey is CMVXXMVQEDTCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F12S2/c7-2(8,9)1-19-20-6(17,18)4(12,13)3(10,11)5(14,15)16/h1H2.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane?
1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane has a molecular weight of 366.19 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-4-(2,2,2-trifluoroethyldisulfanyl)butane is sourced from PubChem (CID 87154423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).