2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol

C7H3F5S — CID 138649050

IUPAC2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol
SMILESFC1=CC(F)C(S)=C(F)C(F)=C1F
InChIInChI=1S/C7H3F5S/c8-2-1-3(9)7(13)6(12)5(11)4(2)10/h1,3,13H
InChIKeyFCOJUGVDCKOZRB-UHFFFAOYSA-N
MW214.16 g/mol
LogP3.45
Rot. Bonds

About 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol

2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol (PubChem CID 138649050) has the molecular formula C7H3F5S and a molecular weight of 214.16 g/mol. Its IUPAC name is 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol
PubChem CID138649050
Molecular FormulaC7H3F5S
Molecular Weight214.16 g/mol
Exact Mass213.99
IUPAC Name2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol
SMILESFC1=CC(F)C(S)=C(F)C(F)=C1F
InChIInChI=1S/C7H3F5S/c8-2-1-3(9)7(13)6(12)5(11)4(2)10/h1,3,13H
InChIKeyFCOJUGVDCKOZRB-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol?
The IUPAC name of 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol (CID 138649050) is 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol.
What is the SMILES notation for 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol?
The canonical SMILES for 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol is FC1=CC(F)C(S)=C(F)C(F)=C1F.
What is the InChIKey of 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol?
The InChIKey is FCOJUGVDCKOZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5S/c8-2-1-3(9)7(13)6(12)5(11)4(2)10/h1,3,13H.
What are the key properties of 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol?
2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol has a molecular weight of 214.16 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7-pentafluorocyclohepta-1,3,5-triene-1-thiol is sourced from PubChem (CID 138649050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).