5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol

C14H9NO4S2 — CID 171919178

IUPAC5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol
SMILESO=[N+]([O-])c1cc(-c2ccc(S)o2)cc(-c2ccc(S)o2)c1
InChIInChI=1S/C14H9NO4S2/c16-15(17)10-6-8(11-1-3-13(20)18-11)5-9(7-10)12-2-4-14(21)19-12/h1-7,20-21H
InChIKeyNYWJEFGGPZRNGG-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.69
Rot. Bonds3

About 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol

5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol (PubChem CID 171919178) has the molecular formula C14H9NO4S2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol.

Molecular Properties

Compound Name5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol
PubChem CID171919178
Molecular FormulaC14H9NO4S2
Molecular Weight319.36 g/mol
Exact Mass319.00
IUPAC Name5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol
SMILESO=[N+]([O-])c1cc(-c2ccc(S)o2)cc(-c2ccc(S)o2)c1
InChIInChI=1S/C14H9NO4S2/c16-15(17)10-6-8(11-1-3-13(20)18-11)5-9(7-10)12-2-4-14(21)19-12/h1-7,20-21H
InChIKeyNYWJEFGGPZRNGG-UHFFFAOYSA-N
XLogP4.69
TPSA69.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.69
H-Bond Donors ≤ 52
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-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine
CID 63084607
3-(5-formylfuran-2-yl)-5-nitrobenzoic acid
CID 169332078
1-amino-5-[3-(1-amino-5-sulfanylpyrrol-2-yl)-5-nitrophenyl]pyrrole-2-thiol
CID 171919201
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
5-(3-nitrophenyl)furan-2-carbothioamide
CID 82118861
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
CID 43839854
2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
CID 170860008
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
3-(3-hydroxy-5-nitrophenyl)-5-nitrophenol
CID 139845481

Frequently Asked Questions

What is the IUPAC name of 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol?
The IUPAC name of 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol (CID 171919178) is 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol.
What is the SMILES notation for 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol?
The canonical SMILES for 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol is O=[N+]([O-])c1cc(-c2ccc(S)o2)cc(-c2ccc(S)o2)c1.
What is the InChIKey of 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol?
The InChIKey is NYWJEFGGPZRNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S2/c16-15(17)10-6-8(11-1-3-13(20)18-11)5-9(7-10)12-2-4-14(21)19-12/h1-7,20-21H.
What are the key properties of 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol?
5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol has a molecular weight of 319.36 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-nitro-5-(5-sulfanylfuran-2-yl)phenyl]furan-2-thiol is sourced from PubChem (CID 171919178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).