1-(4-nitrophenyl)ethenethiol

C8H7NO2S — CID 175251308

IUPAC1-(4-nitrophenyl)ethenethiol
SMILESC=C(S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO2S/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,12H,1H2
InChIKeyZLGGRGWMAZTUFW-UHFFFAOYSA-N
MW181.22 g/mol
LogP2.50
Rot. Bonds2

About 1-(4-nitrophenyl)ethenethiol

1-(4-nitrophenyl)ethenethiol (PubChem CID 175251308) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 1-(4-nitrophenyl)ethenethiol.

Molecular Properties

Compound Name1-(4-nitrophenyl)ethenethiol
PubChem CID175251308
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name1-(4-nitrophenyl)ethenethiol
SMILESC=C(S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO2S/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,12H,1H2
InChIKeyZLGGRGWMAZTUFW-UHFFFAOYSA-N
XLogP2.50
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.50
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'}

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Related Compounds

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1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
nitrobenzene;sulfanol
CID 174553859
4-nitrobenzoate;vanadium
CID 172712620
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
cesium;hydride;4-nitrobenzoic acid
CID 174438488
1-nitro-4-prop-1-en-2-ylsulfanylbenzene
CID 57106376
methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid
CID 118140910

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)ethenethiol?
The IUPAC name of 1-(4-nitrophenyl)ethenethiol (CID 175251308) is 1-(4-nitrophenyl)ethenethiol.
What is the SMILES notation for 1-(4-nitrophenyl)ethenethiol?
The canonical SMILES for 1-(4-nitrophenyl)ethenethiol is C=C(S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)ethenethiol?
The InChIKey is ZLGGRGWMAZTUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,12H,1H2.
What are the key properties of 1-(4-nitrophenyl)ethenethiol?
1-(4-nitrophenyl)ethenethiol has a molecular weight of 181.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)ethenethiol is sourced from PubChem (CID 175251308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).