3-iodo-2-(trifluoromethoxy)benzenethiol

C7H4F3IOS — CID 170998267

IUPAC3-iodo-2-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1c(S)cccc1I
InChIInChI=1S/C7H4F3IOS/c8-7(9,10)12-6-4(11)2-1-3-5(6)13/h1-3,13H
InChIKeyPVWUCKUHJMKVTA-UHFFFAOYSA-N
MW320.07 g/mol
LogP3.48
Rot. Bonds1

About 3-iodo-2-(trifluoromethoxy)benzenethiol

3-iodo-2-(trifluoromethoxy)benzenethiol (PubChem CID 170998267) has the molecular formula C7H4F3IOS and a molecular weight of 320.07 g/mol. Its IUPAC name is 3-iodo-2-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name3-iodo-2-(trifluoromethoxy)benzenethiol
PubChem CID170998267
Molecular FormulaC7H4F3IOS
Molecular Weight320.07 g/mol
Exact Mass319.90
IUPAC Name3-iodo-2-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1c(S)cccc1I
InChIInChI=1S/C7H4F3IOS/c8-7(9,10)12-6-4(11)2-1-3-5(6)13/h1-3,13H
InChIKeyPVWUCKUHJMKVTA-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.07
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-diiodo-2-(trifluoromethoxy)benzene
CID 151510849
3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol
CID 170998814
[3-iodo-2-(trifluoromethoxy)phenyl]hydrazine
CID 118813241
3-iodo-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 170998343
ethyl 2-[3-sulfanyl-2-(trifluoromethoxy)phenyl]acetate
CID 170999403
2-(difluoromethoxy)-1,3-diiodobenzene
CID 135741218
2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol
CID 151344707
4-iodo-3-(trifluoromethoxy)pyridin-2-amine
CID 119014421
2-ethyl-3-(trifluoromethoxy)benzenethiol
CID 170999052
(2-iodophenyl)-[2-(trifluoromethoxy)phenyl]methanol
CID 115792609
(2-iodophenyl)-[2-(trifluoromethoxy)phenyl]methanamine
CID 115850885
4-iodo-2-methoxy-3-(trifluoromethoxy)pyridine
CID 118833057

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-(trifluoromethoxy)benzenethiol?
The IUPAC name of 3-iodo-2-(trifluoromethoxy)benzenethiol (CID 170998267) is 3-iodo-2-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 3-iodo-2-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 3-iodo-2-(trifluoromethoxy)benzenethiol is FC(F)(F)Oc1c(S)cccc1I.
What is the InChIKey of 3-iodo-2-(trifluoromethoxy)benzenethiol?
The InChIKey is PVWUCKUHJMKVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3IOS/c8-7(9,10)12-6-4(11)2-1-3-5(6)13/h1-3,13H.
What are the key properties of 3-iodo-2-(trifluoromethoxy)benzenethiol?
3-iodo-2-(trifluoromethoxy)benzenethiol has a molecular weight of 320.07 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 170998267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).