1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol

C10H13NO5S — CID 171874592

IUPAC1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1cc(O)ccc1C(O)C(O)CCS
InChIInChI=1S/C10H13NO5S/c12-6-1-2-7(8(5-6)11(15)16)10(14)9(13)3-4-17/h1-2,5,9-10,12-14,17H,3-4H2
InChIKeyXXGXAJMHNBHHTC-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.01
Rot. Bonds5

About 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol

1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874592) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874592
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1cc(O)ccc1C(O)C(O)CCS
InChIInChI=1S/C10H13NO5S/c12-6-1-2-7(8(5-6)11(15)16)10(14)9(13)3-4-17/h1-2,5,9-10,12-14,17H,3-4H2
InChIKeyXXGXAJMHNBHHTC-UHFFFAOYSA-N
XLogP1.01
TPSA103.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
1-(4-hydroxy-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873959
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol
CID 171875070
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol (CID 171874592) is 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol is O=[N+]([O-])c1cc(O)ccc1C(O)C(O)CCS.
What is the InChIKey of 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is XXGXAJMHNBHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c12-6-1-2-7(8(5-6)11(15)16)10(14)9(13)3-4-17/h1-2,5,9-10,12-14,17H,3-4H2.
What are the key properties of 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol?
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 259.28 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).