1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene

C9H5F5S — CID 12713502

IUPAC1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene
SMILESC=CCSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5S/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1,3H2
InChIKeyNCWGOODZCWQOQA-UHFFFAOYSA-N
MW240.20 g/mol
LogP3.66
Rot. Bonds3

About 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene

1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene (PubChem CID 12713502) has the molecular formula C9H5F5S and a molecular weight of 240.20 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene
PubChem CID12713502
Molecular FormulaC9H5F5S
Molecular Weight240.20 g/mol
Exact Mass240.00
IUPAC Name1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene
SMILESC=CCSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5S/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1,3H2
InChIKeyNCWGOODZCWQOQA-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene (CID 12713502) is 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene is C=CCSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene?
The InChIKey is NCWGOODZCWQOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5S/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1,3H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene?
1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene has a molecular weight of 240.20 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-prop-2-enylsulfanylbenzene is sourced from PubChem (CID 12713502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).