bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione

C9H8F6S3 — CID 175727421

IUPACbis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
SMILESFC(F)=C(F)CCSC(=S)SCCC(F)=C(F)F
InChIInChI=1S/C9H8F6S3/c10-5(7(12)13)1-3-17-9(16)18-4-2-6(11)8(14)15/h1-4H2
InChIKeyXLYCNXIVPOUFEP-UHFFFAOYSA-N
MW326.35 g/mol
LogP5.67
Rot. Bonds6

About bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione

bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione (PubChem CID 175727421) has the molecular formula C9H8F6S3 and a molecular weight of 326.35 g/mol. Its IUPAC name is bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione.

Molecular Properties

Compound Namebis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
PubChem CID175727421
Molecular FormulaC9H8F6S3
Molecular Weight326.35 g/mol
Exact Mass325.97
IUPAC Namebis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
SMILESFC(F)=C(F)CCSC(=S)SCCC(F)=C(F)F
InChIInChI=1S/C9H8F6S3/c10-5(7(12)13)1-3-17-9(16)18-4-2-6(11)8(14)15/h1-4H2
InChIKeyXLYCNXIVPOUFEP-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butene, 1,1-bis(ethylthio)-2,3,3,4,4,4-hexafluoro-
CID 10379130
2,3,3,4,4,5,5-Heptafluoro-1,1-bis(propylsulfanyl)pent-1-ene
CID 15938579
(E)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene
CID 134919681
1,1,2-Trifluoro-4-(3,4,4-trifluorobut-3-enylsulfanyl)but-1-ene
CID 154096347
(Z)-1-ethylsulfanyl-2,3,3,4,4,4-hexafluoro-1-propylsulfanylbut-1-ene
CID 15324458
1,1-Bis(ethylsulfanyl)-2,3,3,4,4,5,5-heptafluoropent-1-ene
CID 21579694
Ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
CID 154104535

Frequently Asked Questions

What is the IUPAC name of bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione?
The IUPAC name of bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione (CID 175727421) is bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione.
What is the SMILES notation for bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione?
The canonical SMILES for bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione is FC(F)=C(F)CCSC(=S)SCCC(F)=C(F)F.
What is the InChIKey of bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione?
The InChIKey is XLYCNXIVPOUFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6S3/c10-5(7(12)13)1-3-17-9(16)18-4-2-6(11)8(14)15/h1-4H2.
What are the key properties of bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione?
bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione has a molecular weight of 326.35 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione is sourced from PubChem (CID 175727421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).