1-ethynylsulfanyl-4-nitrobenzene

C8H5NO2S — CID 69460763

IUPAC1-ethynylsulfanyl-4-nitrobenzene
SMILESC#CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H5NO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h1,3-6H
InChIKeyJGTSJSPIMSXXKP-UHFFFAOYSA-N
MW179.20 g/mol
LogP2.28
Rot. Bonds2

About 1-ethynylsulfanyl-4-nitrobenzene

1-ethynylsulfanyl-4-nitrobenzene (PubChem CID 69460763) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 1-ethynylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-ethynylsulfanyl-4-nitrobenzene
PubChem CID69460763
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name1-ethynylsulfanyl-4-nitrobenzene
SMILESC#CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H5NO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h1,3-6H
InChIKeyJGTSJSPIMSXXKP-UHFFFAOYSA-N
XLogP2.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
1-(4-nitrophenyl)sulfanylpyrrolidine
CID 23789831
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 158646352
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
CID 59711141
CID 59711141
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409

Frequently Asked Questions

What is the IUPAC name of 1-ethynylsulfanyl-4-nitrobenzene?
The IUPAC name of 1-ethynylsulfanyl-4-nitrobenzene (CID 69460763) is 1-ethynylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-ethynylsulfanyl-4-nitrobenzene?
The canonical SMILES for 1-ethynylsulfanyl-4-nitrobenzene is C#CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethynylsulfanyl-4-nitrobenzene?
The InChIKey is JGTSJSPIMSXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h1,3-6H.
What are the key properties of 1-ethynylsulfanyl-4-nitrobenzene?
1-ethynylsulfanyl-4-nitrobenzene has a molecular weight of 179.20 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 69460763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).