3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol

C10H11FOS — CID 169455021

IUPAC3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol
SMILESCOc1c(F)cccc1C=CCS
InChIInChI=1S/C10H11FOS/c1-12-10-8(5-3-7-13)4-2-6-9(10)11/h2-6,13H,7H2,1H3
InChIKeyPNAFVURHBZACAH-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.78
Rot. Bonds3

About 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol

3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol (PubChem CID 169455021) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol
PubChem CID169455021
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol
SMILESCOc1c(F)cccc1C=CCS
InChIInChI=1S/C10H11FOS/c1-12-10-8(5-3-7-13)4-2-6-9(10)11/h2-6,13H,7H2,1H3
InChIKeyPNAFVURHBZACAH-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.78
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-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol (CID 169455021) is 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol is COc1c(F)cccc1C=CCS.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol?
The InChIKey is PNAFVURHBZACAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-12-10-8(5-3-7-13)4-2-6-9(10)11/h2-6,13H,7H2,1H3.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol?
3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol has a molecular weight of 198.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).