1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene

C9H10F6S2 — CID 102189621

IUPAC1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene
SMILESCCSC(=C=C(C(F)(F)F)C(F)(F)F)SCC
InChIInChI=1S/C9H10F6S2/c1-3-16-7(17-4-2)5-6(8(10,11)12)9(13,14)15/h3-4H2,1-2H3
InChIKeyKZKBNXJBRGPAPE-UHFFFAOYSA-N
MW296.30 g/mol
LogP4.98
Rot. Bonds4

About 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene

1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene (PubChem CID 102189621) has the molecular formula C9H10F6S2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene.

Molecular Properties

Compound Name1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene
PubChem CID102189621
Molecular FormulaC9H10F6S2
Molecular Weight296.30 g/mol
Exact Mass296.01
IUPAC Name1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene
SMILESCCSC(=C=C(C(F)(F)F)C(F)(F)F)SCC
InChIInChI=1S/C9H10F6S2/c1-3-16-7(17-4-2)5-6(8(10,11)12)9(13,14)15/h3-4H2,1-2H3
InChIKeyKZKBNXJBRGPAPE-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene?
The IUPAC name of 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene (CID 102189621) is 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene.
What is the SMILES notation for 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene?
The canonical SMILES for 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene is CCSC(=C=C(C(F)(F)F)C(F)(F)F)SCC.
What is the InChIKey of 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene?
The InChIKey is KZKBNXJBRGPAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6S2/c1-3-16-7(17-4-2)5-6(8(10,11)12)9(13,14)15/h3-4H2,1-2H3.
What are the key properties of 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene?
1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene has a molecular weight of 296.30 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(ethylsulfanyl)-4,4,4-trifluoro-3-(trifluoromethyl)buta-1,2-diene is sourced from PubChem (CID 102189621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).