1-iodopropane;3-(trifluoromethoxy)benzenethiol

C10H12F3IOS — CID 158925066

IUPAC1-iodopropane;3-(trifluoromethoxy)benzenethiol
SMILESCCCI.FC(F)(F)Oc1cccc(S)c1
InChIInChI=1S/C7H5F3OS.C3H7I/c8-7(9,10)11-5-2-1-3-6(12)4-5;1-2-3-4/h1-4,12H;2-3H2,1H3
InChIKeyJIIHJMICSDMKER-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.71
Rot. Bonds2

About 1-iodopropane;3-(trifluoromethoxy)benzenethiol

1-iodopropane;3-(trifluoromethoxy)benzenethiol (PubChem CID 158925066) has the molecular formula C10H12F3IOS and a molecular weight of 364.17 g/mol. Its IUPAC name is 1-iodopropane;3-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name1-iodopropane;3-(trifluoromethoxy)benzenethiol
PubChem CID158925066
Molecular FormulaC10H12F3IOS
Molecular Weight364.17 g/mol
Exact Mass363.96
IUPAC Name1-iodopropane;3-(trifluoromethoxy)benzenethiol
SMILESCCCI.FC(F)(F)Oc1cccc(S)c1
InChIInChI=1S/C7H5F3OS.C3H7I/c8-7(9,10)11-5-2-1-3-6(12)4-5;1-2-3-4/h1-4,12H;2-3H2,1H3
InChIKeyJIIHJMICSDMKER-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thioguaiacol
CID 23642
4-Methoxybenzenethiol
CID 12765
3-Methoxybenzenethiol
CID 84989
3-Methoxythioanisole
CID 281182
3-Ethoxybenzenethiol
CID 2736350
1-Iodo-2-(trifluoromethoxy)benzene
CID 2777292
1-Iodo-4-(trifluoromethoxy)benzene
CID 2777294
1-(Difluoromethoxy)-2-iodobenzene
CID 15945938
1-[(Difluoromethyl)sulfanyl]-4-methoxybenzene
CID 12865381
1-(Difluoromethoxy)-4-iodobenzene
CID 2737008
5-Fluoro-2-methoxythiophenol
CID 2759008
1-Iodo-3-(trifluoromethoxy)benzene
CID 2777293

Frequently Asked Questions

What is the IUPAC name of 1-iodopropane;3-(trifluoromethoxy)benzenethiol?
The IUPAC name of 1-iodopropane;3-(trifluoromethoxy)benzenethiol (CID 158925066) is 1-iodopropane;3-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 1-iodopropane;3-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 1-iodopropane;3-(trifluoromethoxy)benzenethiol is CCCI.FC(F)(F)Oc1cccc(S)c1.
What is the InChIKey of 1-iodopropane;3-(trifluoromethoxy)benzenethiol?
The InChIKey is JIIHJMICSDMKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3OS.C3H7I/c8-7(9,10)11-5-2-1-3-6(12)4-5;1-2-3-4/h1-4,12H;2-3H2,1H3.
What are the key properties of 1-iodopropane;3-(trifluoromethoxy)benzenethiol?
1-iodopropane;3-(trifluoromethoxy)benzenethiol has a molecular weight of 364.17 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopropane;3-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 158925066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).