1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol

C10H12F8S — CID 87159196

IUPAC1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol
SMILESC=CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)S
InChIInChI=1S/C10H12F8S/c1-2-3-4-6(7(11)19)5-8(12,9(13,14)15)10(16,17)18/h2,6-7,19H,1,3-5H2
InChIKeyOGOJVAFHDQYORI-UHFFFAOYSA-N
MW316.26 g/mol
LogP5.02
Rot. Bonds6

About 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol

1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol (PubChem CID 87159196) has the molecular formula C10H12F8S and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol.

Molecular Properties

Compound Name1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol
PubChem CID87159196
Molecular FormulaC10H12F8S
Molecular Weight316.26 g/mol
Exact Mass316.05
IUPAC Name1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol
SMILESC=CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)S
InChIInChI=1S/C10H12F8S/c1-2-3-4-6(7(11)19)5-8(12,9(13,14)15)10(16,17)18/h2,6-7,19H,1,3-5H2
InChIKeyOGOJVAFHDQYORI-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.26
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol?
The IUPAC name of 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol (CID 87159196) is 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol.
What is the SMILES notation for 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol?
The canonical SMILES for 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol is C=CCCC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)S.
What is the InChIKey of 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol?
The InChIKey is OGOJVAFHDQYORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F8S/c1-2-3-4-6(7(11)19)5-8(12,9(13,14)15)10(16,17)18/h2,6-7,19H,1,3-5H2.
What are the key properties of 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol?
1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol has a molecular weight of 316.26 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]hex-5-ene-1-thiol is sourced from PubChem (CID 87159196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).