[3-chloro-4-(trifluoromethoxy)phenyl]methanethiol

C8H6ClF3OS — CID 22671284

IUPAC[3-chloro-4-(trifluoromethoxy)phenyl]methanethiol
SMILESFC(F)(F)Oc1ccc(CS)cc1Cl
InChIInChI=1S/C8H6ClF3OS/c9-6-3-5(4-14)1-2-7(6)13-8(10,11)12/h1-3,14H,4H2
InChIKeyAXFVWAXJRGVFRK-UHFFFAOYSA-N
MW242.65 g/mol
LogP3.67
Rot. Bonds2

About [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol

[3-chloro-4-(trifluoromethoxy)phenyl]methanethiol (PubChem CID 22671284) has the molecular formula C8H6ClF3OS and a molecular weight of 242.65 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethoxy)phenyl]methanethiol
PubChem CID22671284
Molecular FormulaC8H6ClF3OS
Molecular Weight242.65 g/mol
Exact Mass241.98
IUPAC Name[3-chloro-4-(trifluoromethoxy)phenyl]methanethiol
SMILESFC(F)(F)Oc1ccc(CS)cc1Cl
InChIInChI=1S/C8H6ClF3OS/c9-6-3-5(4-14)1-2-7(6)13-8(10,11)12/h1-3,14H,4H2
InChIKeyAXFVWAXJRGVFRK-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 53.67
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-4-(trifluoromethoxy)phenyl]methanethiol?
The IUPAC name of [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol (CID 22671284) is [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol.
What is the SMILES notation for [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol?
The canonical SMILES for [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol is FC(F)(F)Oc1ccc(CS)cc1Cl.
What is the InChIKey of [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol?
The InChIKey is AXFVWAXJRGVFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3OS/c9-6-3-5(4-14)1-2-7(6)13-8(10,11)12/h1-3,14H,4H2.
What are the key properties of [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol?
[3-chloro-4-(trifluoromethoxy)phenyl]methanethiol has a molecular weight of 242.65 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethoxy)phenyl]methanethiol is sourced from PubChem (CID 22671284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).