2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene

C6H8ClF3S — CID 90747408

IUPAC2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
SMILESCCSCC=C(Cl)C(F)(F)F
InChIInChI=1S/C6H8ClF3S/c1-2-11-4-3-5(7)6(8,9)10/h3H,2,4H2,1H3
InChIKeyFWWMFNXRVSJEAT-UHFFFAOYSA-N
MW204.64 g/mol
LogP3.42
Rot. Bonds3

About 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene

2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene (PubChem CID 90747408) has the molecular formula C6H8ClF3S and a molecular weight of 204.64 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene.

Molecular Properties

Compound Name2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
PubChem CID90747408
Molecular FormulaC6H8ClF3S
Molecular Weight204.64 g/mol
Exact Mass204.00
IUPAC Name2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
SMILESCCSCC=C(Cl)C(F)(F)F
InChIInChI=1S/C6H8ClF3S/c1-2-11-4-3-5(7)6(8,9)10/h3H,2,4H2,1H3
InChIKeyFWWMFNXRVSJEAT-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.64
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene?
The IUPAC name of 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene (CID 90747408) is 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene.
What is the SMILES notation for 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene?
The canonical SMILES for 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene is CCSCC=C(Cl)C(F)(F)F.
What is the InChIKey of 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene?
The InChIKey is FWWMFNXRVSJEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF3S/c1-2-11-4-3-5(7)6(8,9)10/h3H,2,4H2,1H3.
What are the key properties of 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene?
2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene has a molecular weight of 204.64 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfanyl-1,1,1-trifluorobut-2-ene is sourced from PubChem (CID 90747408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).