5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione

C13H7NO4S2 — CID 627708

IUPAC5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2cc(O)cc3sc(=S)oc23)c1
InChIInChI=1S/C13H7NO4S2/c15-9-5-10(12-11(6-9)20-13(19)18-12)7-2-1-3-8(4-7)14(16)17/h1-6,15H
InChIKeyDREFAICVAMXJNR-UHFFFAOYSA-N
MW305.34 g/mol
LogP4.50
Rot. Bonds2

About 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione

5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione (PubChem CID 627708) has the molecular formula C13H7NO4S2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione.

Molecular Properties

Compound Name5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione
PubChem CID627708
Molecular FormulaC13H7NO4S2
Molecular Weight305.34 g/mol
Exact Mass304.98
IUPAC Name5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2cc(O)cc3sc(=S)oc23)c1
InChIInChI=1S/C13H7NO4S2/c15-9-5-10(12-11(6-9)20-13(19)18-12)7-2-1-3-8(4-7)14(16)17/h1-6,15H
InChIKeyDREFAICVAMXJNR-UHFFFAOYSA-N
XLogP4.50
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', '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

5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
CID 938783
5-Hydroxy-7-(2-nitrophenyl)-1,3-benzoxathiol-2-one
CID 941821
(2Z)-2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]ethanamide
CID 1555136
5-Hydroxy-4-(4-nitrophenyl)-1,3-benzoxathiole-2-thione
CID 129746674
5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiole-2-thione
CID 129747227
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570644
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
CID 172570646
5-Hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiol-2-one
CID 938890
(2E)-2-cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide
CID 1555133
2-Cyano-2-[5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-ylidene]acetamide
CID 3409084
5-Hydroxy-4-(3-nitrophenyl)-1,3-benzoxathiol-2-one
CID 24019792

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione?
The IUPAC name of 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione (CID 627708) is 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione.
What is the SMILES notation for 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione?
The canonical SMILES for 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione is O=[N+]([O-])c1cccc(-c2cc(O)cc3sc(=S)oc23)c1.
What is the InChIKey of 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione?
The InChIKey is DREFAICVAMXJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO4S2/c15-9-5-10(12-11(6-9)20-13(19)18-12)7-2-1-3-8(4-7)14(16)17/h1-6,15H.
What are the key properties of 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione?
5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione has a molecular weight of 305.34 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiole-2-thione is sourced from PubChem (CID 627708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).