2-(3-fluoro-4-sulfanylphenyl)propan-2-ol

C9H11FOS — CID 142522705

IUPAC2-(3-fluoro-4-sulfanylphenyl)propan-2-ol
SMILESCC(C)(O)c1ccc(S)c(F)c1
InChIInChI=1S/C9H11FOS/c1-9(2,11)6-3-4-8(12)7(10)5-6/h3-5,11-12H,1-2H3
InChIKeyQISWQVHMLSXWNH-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.34
Rot. Bonds1

About 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol

2-(3-fluoro-4-sulfanylphenyl)propan-2-ol (PubChem CID 142522705) has the molecular formula C9H11FOS and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol.

Molecular Properties

Compound Name2-(3-fluoro-4-sulfanylphenyl)propan-2-ol
PubChem CID142522705
Molecular FormulaC9H11FOS
Molecular Weight186.25 g/mol
Exact Mass186.05
IUPAC Name2-(3-fluoro-4-sulfanylphenyl)propan-2-ol
SMILESCC(C)(O)c1ccc(S)c(F)c1
InChIInChI=1S/C9H11FOS/c1-9(2,11)6-3-4-8(12)7(10)5-6/h3-5,11-12H,1-2H3
InChIKeyQISWQVHMLSXWNH-UHFFFAOYSA-N
XLogP2.34
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
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 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol?
The IUPAC name of 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol (CID 142522705) is 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol.
What is the SMILES notation for 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol?
The canonical SMILES for 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol is CC(C)(O)c1ccc(S)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol?
The InChIKey is QISWQVHMLSXWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FOS/c1-9(2,11)6-3-4-8(12)7(10)5-6/h3-5,11-12H,1-2H3.
What are the key properties of 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol?
2-(3-fluoro-4-sulfanylphenyl)propan-2-ol has a molecular weight of 186.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-sulfanylphenyl)propan-2-ol is sourced from PubChem (CID 142522705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).