3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol

C10H9FOS — CID 169486401

IUPAC3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
SMILESCOc1ccc(C#CCS)c(F)c1
InChIInChI=1S/C10H9FOS/c1-12-9-5-4-8(3-2-6-13)10(11)7-9/h4-5,7,13H,6H2,1H3
InChIKeyAMCOZMJDRYPXFD-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.12
Rot. Bonds1

About 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol

3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol (PubChem CID 169486401) has the molecular formula C10H9FOS and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
PubChem CID169486401
Molecular FormulaC10H9FOS
Molecular Weight196.25 g/mol
Exact Mass196.04
IUPAC Name3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
SMILESCOc1ccc(C#CCS)c(F)c1
InChIInChI=1S/C10H9FOS/c1-12-9-5-4-8(3-2-6-13)10(11)7-9/h4-5,7,13H,6H2,1H3
InChIKeyAMCOZMJDRYPXFD-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-[2-fluoro-4-(methoxymethoxy)phenyl]prop-2-yne-1-thiol
CID 169487059
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403
4-methoxy-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486385
4-(2-fluoro-4-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997086
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
CID 169486653
4-[2-fluoro-4-(methoxymethoxy)phenyl]-N-methylbut-3-yn-1-amine
CID 170464817
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170466942
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
CID 65202202
3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol (CID 169486401) is 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol is COc1ccc(C#CCS)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol?
The InChIKey is AMCOZMJDRYPXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FOS/c1-12-9-5-4-8(3-2-6-13)10(11)7-9/h4-5,7,13H,6H2,1H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol?
3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol has a molecular weight of 196.25 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).