3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol

C8H5F5OS — CID 170998814

IUPAC3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol
SMILESFC(F)c1cccc(S)c1OC(F)(F)F
InChIInChI=1S/C8H5F5OS/c9-7(10)4-2-1-3-5(15)6(4)14-8(11,12)13/h1-3,7,15H
InChIKeyRFCYETZGMCSSSU-UHFFFAOYSA-N
MW244.18 g/mol
LogP3.81
Rot. Bonds2

About 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol

3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol (PubChem CID 170998814) has the molecular formula C8H5F5OS and a molecular weight of 244.18 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol
PubChem CID170998814
Molecular FormulaC8H5F5OS
Molecular Weight244.18 g/mol
Exact Mass244.00
IUPAC Name3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol
SMILESFC(F)c1cccc(S)c1OC(F)(F)F
InChIInChI=1S/C8H5F5OS/c9-7(10)4-2-1-3-5(15)6(4)14-8(11,12)13/h1-3,7,15H
InChIKeyRFCYETZGMCSSSU-UHFFFAOYSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)benzene
CID 134622447
[3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid
CID 170998837
3-iodo-2-(trifluoromethoxy)benzenethiol
CID 170998267
3-(difluoromethyl)-4-(trifluoromethoxy)benzenethiol
CID 170998815
1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622478
2-ethyl-3-(trifluoromethoxy)benzenethiol
CID 170999052
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
5-(difluoromethyl)-3-hydroxy-4-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134659071
1,3-diiodo-2-(trifluoromethoxy)benzene
CID 151510849
2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol
CID 151344707
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412
6-(difluoromethyl)-1-(trifluoromethoxy)naphthalene
CID 118842934

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol?
The IUPAC name of 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol (CID 170998814) is 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol is FC(F)c1cccc(S)c1OC(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol?
The InChIKey is RFCYETZGMCSSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5OS/c9-7(10)4-2-1-3-5(15)6(4)14-8(11,12)13/h1-3,7,15H.
What are the key properties of 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol?
3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol has a molecular weight of 244.18 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 170998814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).