3-(4-fluoro-3-methylphenyl)oxetane-3-thiol

C10H11FOS — CID 116872842

IUPAC3-(4-fluoro-3-methylphenyl)oxetane-3-thiol
SMILESCc1cc(C2(S)COC2)ccc1F
InChIInChI=1S/C10H11FOS/c1-7-4-8(2-3-9(7)11)10(13)5-12-6-10/h2-4,13H,5-6H2,1H3
InChIKeyCAKWCJFFKAJMDV-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.29
Rot. Bonds1

About 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol

3-(4-fluoro-3-methylphenyl)oxetane-3-thiol (PubChem CID 116872842) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)oxetane-3-thiol
PubChem CID116872842
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name3-(4-fluoro-3-methylphenyl)oxetane-3-thiol
SMILESCc1cc(C2(S)COC2)ccc1F
InChIInChI=1S/C10H11FOS/c1-7-4-8(2-3-9(7)11)10(13)5-12-6-10/h2-4,13H,5-6H2,1H3
InChIKeyCAKWCJFFKAJMDV-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.29
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-(4-fluoro-3-methylphenyl)oxetane-3-thiol?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol (CID 116872842) is 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol is Cc1cc(C2(S)COC2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol?
The InChIKey is CAKWCJFFKAJMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-7-4-8(2-3-9(7)11)10(13)5-12-6-10/h2-4,13H,5-6H2,1H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol?
3-(4-fluoro-3-methylphenyl)oxetane-3-thiol has a molecular weight of 198.26 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)oxetane-3-thiol is sourced from PubChem (CID 116872842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).