1-(2-hydroxy-5-nitrophenyl)ethanethione

C8H7NO3S — CID 136728864

IUPAC1-(2-hydroxy-5-nitrophenyl)ethanethione
SMILESCC(=S)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C8H7NO3S/c1-5(13)7-4-6(9(11)12)2-3-8(7)10/h2-4,10H,1H3
InChIKeyRTTPUDSJPMTIJJ-UHFFFAOYSA-N
MW197.22 g/mol
LogP2.04
Rot. Bonds2

About 1-(2-hydroxy-5-nitrophenyl)ethanethione

1-(2-hydroxy-5-nitrophenyl)ethanethione (PubChem CID 136728864) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 1-(2-hydroxy-5-nitrophenyl)ethanethione.

Molecular Properties

Compound Name1-(2-hydroxy-5-nitrophenyl)ethanethione
PubChem CID136728864
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name1-(2-hydroxy-5-nitrophenyl)ethanethione
SMILESCC(=S)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C8H7NO3S/c1-5(13)7-4-6(9(11)12)2-3-8(7)10/h2-4,10H,1H3
InChIKeyRTTPUDSJPMTIJJ-UHFFFAOYSA-N
XLogP2.04
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
N'-acetyl-2-hydroxy-5-nitrobenzohydrazide
CID 102383620
1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
2-(2-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 151467946
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
2-amino-4-nitrophenol;ethanol
CID 174857010
oxobismuthanyl 2-hydroxy-5-nitrobenzoate
CID 16688295
azane;2,4-dinitrophenol;hydrate
CID 174664401

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-nitrophenyl)ethanethione?
The IUPAC name of 1-(2-hydroxy-5-nitrophenyl)ethanethione (CID 136728864) is 1-(2-hydroxy-5-nitrophenyl)ethanethione.
What is the SMILES notation for 1-(2-hydroxy-5-nitrophenyl)ethanethione?
The canonical SMILES for 1-(2-hydroxy-5-nitrophenyl)ethanethione is CC(=S)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-(2-hydroxy-5-nitrophenyl)ethanethione?
The InChIKey is RTTPUDSJPMTIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-5(13)7-4-6(9(11)12)2-3-8(7)10/h2-4,10H,1H3.
What are the key properties of 1-(2-hydroxy-5-nitrophenyl)ethanethione?
1-(2-hydroxy-5-nitrophenyl)ethanethione has a molecular weight of 197.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-nitrophenyl)ethanethione is sourced from PubChem (CID 136728864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).