4-[2-(4-nitrophenyl)ethynyl]benzenethiol

C14H9NO2S — CID 19375267

IUPAC4-[2-(4-nitrophenyl)ethynyl]benzenethiol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(S)cc2)cc1
InChIInChI=1S/C14H9NO2S/c16-15(17)13-7-3-11(4-8-13)1-2-12-5-9-14(18)10-6-12/h3-10,18H
InChIKeyOFHQMZKGCBPQRJ-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.28
Rot. Bonds1

About 4-[2-(4-nitrophenyl)ethynyl]benzenethiol

4-[2-(4-nitrophenyl)ethynyl]benzenethiol (PubChem CID 19375267) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)ethynyl]benzenethiol.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)ethynyl]benzenethiol
PubChem CID19375267
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name4-[2-(4-nitrophenyl)ethynyl]benzenethiol
SMILESO=[N+]([O-])c1ccc(C#Cc2ccc(S)cc2)cc1
InChIInChI=1S/C14H9NO2S/c16-15(17)13-7-3-11(4-8-13)1-2-12-5-9-14(18)10-6-12/h3-10,18H
InChIKeyOFHQMZKGCBPQRJ-UHFFFAOYSA-N
XLogP3.28
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.28
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

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
benzenethiol;1,4-dinitrobenzene
CID 174543198
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 139128225
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
CID 136734347
CID 136734347
sodium;azane;4-nitrophenolate
CID 174872097
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
CID 154630230
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)ethynyl]benzenethiol?
The IUPAC name of 4-[2-(4-nitrophenyl)ethynyl]benzenethiol (CID 19375267) is 4-[2-(4-nitrophenyl)ethynyl]benzenethiol.
What is the SMILES notation for 4-[2-(4-nitrophenyl)ethynyl]benzenethiol?
The canonical SMILES for 4-[2-(4-nitrophenyl)ethynyl]benzenethiol is O=[N+]([O-])c1ccc(C#Cc2ccc(S)cc2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)ethynyl]benzenethiol?
The InChIKey is OFHQMZKGCBPQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c16-15(17)13-7-3-11(4-8-13)1-2-12-5-9-14(18)10-6-12/h3-10,18H.
What are the key properties of 4-[2-(4-nitrophenyl)ethynyl]benzenethiol?
4-[2-(4-nitrophenyl)ethynyl]benzenethiol has a molecular weight of 255.30 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)ethynyl]benzenethiol is sourced from PubChem (CID 19375267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).