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

C9H7FOS — CID 169486130

IUPAC5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol
SMILESOc1cc(F)ccc1C#CCS
InChIInChI=1S/C9H7FOS/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6,11-12H,5H2
InChIKeyFQNXNFAQRDOXSI-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.81
Rot. Bonds

About 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol

5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol (PubChem CID 169486130) has the molecular formula C9H7FOS and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol.

Molecular Properties

Compound Name5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol
PubChem CID169486130
Molecular FormulaC9H7FOS
Molecular Weight182.22 g/mol
Exact Mass182.02
IUPAC Name5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol
SMILESOc1cc(F)ccc1C#CCS
InChIInChI=1S/C9H7FOS/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6,11-12H,5H2
InChIKeyFQNXNFAQRDOXSI-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

3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169486968
2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486139
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152
3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
CID 169486401
4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486385
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403
5-fluoro-2-(4-sulfanylbut-1-enyl)phenol
CID 170477900
4,5-difluoro-2-(3-hydroxyprop-1-ynyl)phenol
CID 169484957
3-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
CID 169487059
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486836
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol
CID 169486226

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol?
The IUPAC name of 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol (CID 169486130) is 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol.
What is the SMILES notation for 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol?
The canonical SMILES for 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol is Oc1cc(F)ccc1C#CCS.
What is the InChIKey of 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol?
The InChIKey is FQNXNFAQRDOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FOS/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6,11-12H,5H2.
What are the key properties of 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol?
5-fluoro-2-(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 5-fluoro-2-(3-sulfanylprop-1-ynyl)phenol is sourced from PubChem (CID 169486130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).