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

C7H9F3S3 — CID 154104535

IUPACethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
SMILESCCSC(=S)SCCC(F)=C(F)F
InChIInChI=1S/C7H9F3S3/c1-2-12-7(11)13-4-3-5(8)6(9)10/h2-4H2,1H3
InChIKeyXLKUJXYLYBJQBV-UHFFFAOYSA-N
MW246.34 g/mol
LogP4.23
Rot. Bonds4

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

ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione (PubChem CID 154104535) has the molecular formula C7H9F3S3 and a molecular weight of 246.34 g/mol. Its IUPAC name is ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione.

Molecular Properties

Compound Nameethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
PubChem CID154104535
Molecular FormulaC7H9F3S3
Molecular Weight246.34 g/mol
Exact Mass245.98
IUPAC Nameethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
SMILESCCSC(=S)SCCC(F)=C(F)F
InChIInChI=1S/C7H9F3S3/c1-2-12-7(11)13-4-3-5(8)6(9)10/h2-4H2,1H3
InChIKeyXLKUJXYLYBJQBV-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione?
The IUPAC name of ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione (CID 154104535) is ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione.
What is the SMILES notation for ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione?
The canonical SMILES for ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione is CCSC(=S)SCCC(F)=C(F)F.
What is the InChIKey of ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione?
The InChIKey is XLKUJXYLYBJQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3S3/c1-2-12-7(11)13-4-3-5(8)6(9)10/h2-4H2,1H3.
What are the key properties of ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione?
ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione has a molecular weight of 246.34 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl(3,4,4-trifluorobut-3-enylsulfanyl)methanethione is sourced from PubChem (CID 154104535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).