3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol

C9H8FNS — CID 169486241

IUPAC3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol
SMILESNc1cccc(F)c1C#CCS
InChIInChI=1S/C9H8FNS/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5,12H,6,11H2
InChIKeyJEHFQVWHNHEEDL-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.69
Rot. Bonds

About 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol

3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol (PubChem CID 169486241) has the molecular formula C9H8FNS and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol
PubChem CID169486241
Molecular FormulaC9H8FNS
Molecular Weight181.23 g/mol
Exact Mass181.04
IUPAC Name3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol
SMILESNc1cccc(F)c1C#CCS
InChIInChI=1S/C9H8FNS/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5,12H,6,11H2
InChIKeyJEHFQVWHNHEEDL-UHFFFAOYSA-N
XLogP1.69
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419
5-(2,6-difluorophenyl)pent-4-yn-1-amine
CID 106220097
2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
CID 169486445
3-(4-bromo-2,6-difluorophenyl)prop-2-yne-1-thiol
CID 169487636
3-(3-amino-6-fluoro-2-pyridinyl)prop-2-yne-1-thiol
CID 169486173
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
2-fluoro-3-(3-sulfanylprop-1-ynyl)phenol
CID 169486139
1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene
CID 130512118
6-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
CID 76974055
2-(4-chlorobut-1-ynyl)-3-fluorophenol
CID 170467393
2-(18F)fluoro(18F)aniline;hydrochloride
CID 11423671
(2-amino-6-fluorophenyl)methylazanium
CID 7144995

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol (CID 169486241) is 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol is Nc1cccc(F)c1C#CCS.
What is the InChIKey of 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol?
The InChIKey is JEHFQVWHNHEEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5,12H,6,11H2.
What are the key properties of 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol?
3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol has a molecular weight of 181.23 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).