2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol

C9H7FOS — CID 169486139

IUPAC2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
SMILESOc1cccc(C#CCS)c1F
InChIInChI=1S/C9H7FOS/c10-9-7(4-2-6-12)3-1-5-8(9)11/h1,3,5,11-12H,6H2
InChIKeyCHHMHHUUTFWFSH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.81
Rot. Bonds

About 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol

2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol (PubChem CID 169486139) has the molecular formula C9H7FOS and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol.

Molecular Properties

Compound Name2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
PubChem CID169486139
Molecular FormulaC9H7FOS
Molecular Weight182.22 g/mol
Exact Mass182.02
IUPAC Name2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
SMILESOc1cccc(C#CCS)c1F
InChIInChI=1S/C9H7FOS/c10-9-7(4-2-6-12)3-1-5-8(9)11/h1,3,5,11-12H,6H2
InChIKeyCHHMHHUUTFWFSH-UHFFFAOYSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486138
5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486130
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
CID 169486445
[2-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486145
3-(2-bromophenyl)prop-2-yne-1-thiol
CID 169487572
3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
CID 169486057
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152
3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487107
2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169487139
4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486385

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol?
The IUPAC name of 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol (CID 169486139) is 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol.
What is the SMILES notation for 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol?
The canonical SMILES for 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol is Oc1cccc(C#CCS)c1F.
What is the InChIKey of 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol?
The InChIKey is CHHMHHUUTFWFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FOS/c10-9-7(4-2-6-12)3-1-5-8(9)11/h1,3,5,11-12H,6H2.
What are the key properties of 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol?
2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol has a molecular weight of 182.22 g/mol, XLogP of 1.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol is sourced from PubChem (CID 169486139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).