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

C9H6FNO2S — CID 169486968

IUPAC3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol
SMILESO=[N+]([O-])c1cc(F)ccc1C#CCS
InChIInChI=1S/C9H6FNO2S/c10-8-4-3-7(2-1-5-14)9(6-8)11(12)13/h3-4,6,14H,5H2
InChIKeyKVCCOWLXJRFTJS-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.02
Rot. Bonds1

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

3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol (PubChem CID 169486968) has the molecular formula C9H6FNO2S and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol
PubChem CID169486968
Molecular FormulaC9H6FNO2S
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Name3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol
SMILESO=[N+]([O-])c1cc(F)ccc1C#CCS
InChIInChI=1S/C9H6FNO2S/c10-8-4-3-7(2-1-5-14)9(6-8)11(12)13/h3-4,6,14H,5H2
InChIKeyKVCCOWLXJRFTJS-UHFFFAOYSA-N
XLogP2.02
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.02
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-methyl-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487001
3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487212
3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
(4-fluoro-2-nitrophenyl) selenocyanate
CID 140870766
4-fluoro-2-nitrobenzenediazonium
CID 10352853
1-(3-bromoprop-1-ynyl)-2-nitrobenzene
CID 91874957
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390
4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969477
3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol
CID 169486893

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol (CID 169486968) is 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol is O=[N+]([O-])c1cc(F)ccc1C#CCS.
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol?
The InChIKey is KVCCOWLXJRFTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S/c10-8-4-3-7(2-1-5-14)9(6-8)11(12)13/h3-4,6,14H,5H2.
What are the key properties of 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol?
3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol has a molecular weight of 211.22 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).