3,5-bis(trifluoromethyl)benzenethiol

C8H4F6S — CID 518690

IUPAC3,5-bis(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cc(S)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
InChIKeyKCAQWPZIMLLEAF-UHFFFAOYSA-N
MW246.18 g/mol
LogP4.01
Rot. Bonds

About 3,5-bis(trifluoromethyl)benzenethiol

3,5-bis(trifluoromethyl)benzenethiol (PubChem CID 518690) has the molecular formula C8H4F6S and a molecular weight of 246.18 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzenethiol
PubChem CID518690
Molecular FormulaC8H4F6S
Molecular Weight246.18 g/mol
Exact Mass245.99
IUPAC Name3,5-bis(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cc(S)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
InChIKeyKCAQWPZIMLLEAF-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 54.01
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 3,5-bis(trifluoromethyl)benzenethiol?
The IUPAC name of 3,5-bis(trifluoromethyl)benzenethiol (CID 518690) is 3,5-bis(trifluoromethyl)benzenethiol.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzenethiol?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzenethiol is FC(F)(F)c1cc(S)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzenethiol?
The InChIKey is KCAQWPZIMLLEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H.
What are the key properties of 3,5-bis(trifluoromethyl)benzenethiol?
3,5-bis(trifluoromethyl)benzenethiol has a molecular weight of 246.18 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzenethiol is sourced from PubChem (CID 518690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).