3-chloro-2-(trifluoromethoxy)benzenethiol

C7H4ClF3OS — CID 67275594

IUPAC3-chloro-2-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1c(S)cccc1Cl
InChIInChI=1S/C7H4ClF3OS/c8-4-2-1-3-5(13)6(4)12-7(9,10)11/h1-3,13H
InChIKeyZVZMPDRYPJURNV-UHFFFAOYSA-N
MW228.62 g/mol
LogP3.53
Rot. Bonds1

About 3-chloro-2-(trifluoromethoxy)benzenethiol

3-chloro-2-(trifluoromethoxy)benzenethiol (PubChem CID 67275594) has the molecular formula C7H4ClF3OS and a molecular weight of 228.62 g/mol. Its IUPAC name is 3-chloro-2-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name3-chloro-2-(trifluoromethoxy)benzenethiol
PubChem CID67275594
Molecular FormulaC7H4ClF3OS
Molecular Weight228.62 g/mol
Exact Mass227.96
IUPAC Name3-chloro-2-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1c(S)cccc1Cl
InChIInChI=1S/C7H4ClF3OS/c8-4-2-1-3-5(13)6(4)12-7(9,10)11/h1-3,13H
InChIKeyZVZMPDRYPJURNV-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.62
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-2-(trifluoromethoxy)benzenethiol?
The IUPAC name of 3-chloro-2-(trifluoromethoxy)benzenethiol (CID 67275594) is 3-chloro-2-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 3-chloro-2-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 3-chloro-2-(trifluoromethoxy)benzenethiol is FC(F)(F)Oc1c(S)cccc1Cl.
What is the InChIKey of 3-chloro-2-(trifluoromethoxy)benzenethiol?
The InChIKey is ZVZMPDRYPJURNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3OS/c8-4-2-1-3-5(13)6(4)12-7(9,10)11/h1-3,13H.
What are the key properties of 3-chloro-2-(trifluoromethoxy)benzenethiol?
3-chloro-2-(trifluoromethoxy)benzenethiol has a molecular weight of 228.62 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 67275594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).