3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol

C9H5F2NO2S — CID 169487212

IUPAC3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
SMILESO=[N+]([O-])c1cc(F)c(F)cc1C#CCS
InChIInChI=1S/C9H5F2NO2S/c10-7-4-6(2-1-3-15)9(12(13)14)5-8(7)11/h4-5,15H,3H2
InChIKeyWKODPCHHJFYAPC-UHFFFAOYSA-N
MW229.21 g/mol
LogP2.15
Rot. Bonds1

About 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol

3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol (PubChem CID 169487212) has the molecular formula C9H5F2NO2S and a molecular weight of 229.21 g/mol. Its IUPAC name is 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
PubChem CID169487212
Molecular FormulaC9H5F2NO2S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC Name3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
SMILESO=[N+]([O-])c1cc(F)c(F)cc1C#CCS
InChIInChI=1S/C9H5F2NO2S/c10-7-4-6(2-1-3-15)9(12(13)14)5-8(7)11/h4-5,15H,3H2
InChIKeyWKODPCHHJFYAPC-UHFFFAOYSA-N
XLogP2.15
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487001
1-(4-chlorobut-1-ynyl)-2,5-difluoro-4-nitrobenzene
CID 170468379
3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
5-nitro-3-(3-sulfanylprop-1-ynyl)-1H-pyridin-2-one
CID 169486924
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol
CID 169486893
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
CID 170475473
3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487168
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol (CID 169487212) is 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol is O=[N+]([O-])c1cc(F)c(F)cc1C#CCS.
What is the InChIKey of 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol?
The InChIKey is WKODPCHHJFYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2S/c10-7-4-6(2-1-3-15)9(12(13)14)5-8(7)11/h4-5,15H,3H2.
What are the key properties of 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol?
3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol has a molecular weight of 229.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).