4-nitro-5-sulfanyl-1-benzothiophen-2-ol

C8H5NO3S2 — CID 131196124

IUPAC4-nitro-5-sulfanyl-1-benzothiophen-2-ol
SMILESO=[N+]([O-])c1c(S)ccc2sc(O)cc12
InChIInChI=1S/C8H5NO3S2/c10-7-3-4-6(14-7)2-1-5(13)8(4)9(11)12/h1-3,10,13H
InChIKeyQCTCECFMWKIIAW-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.80
Rot. Bonds1

About 4-nitro-5-sulfanyl-1-benzothiophen-2-ol

4-nitro-5-sulfanyl-1-benzothiophen-2-ol (PubChem CID 131196124) has the molecular formula C8H5NO3S2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-nitro-5-sulfanyl-1-benzothiophen-2-ol.

Molecular Properties

Compound Name4-nitro-5-sulfanyl-1-benzothiophen-2-ol
PubChem CID131196124
Molecular FormulaC8H5NO3S2
Molecular Weight227.27 g/mol
Exact Mass226.97
IUPAC Name4-nitro-5-sulfanyl-1-benzothiophen-2-ol
SMILESO=[N+]([O-])c1c(S)ccc2sc(O)cc12
InChIInChI=1S/C8H5NO3S2/c10-7-3-4-6(14-7)2-1-5(13)8(4)9(11)12/h1-3,10,13H
InChIKeyQCTCECFMWKIIAW-UHFFFAOYSA-N
XLogP2.80
TPSA63.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methoxy-5-sulfanyl-1-benzothiophen-2-ol
CID 130821366
2-amino-3-nitro-1-benzothiophen-5-ol
CID 131031307
3-nitro-7-sulfanyl-1-benzothiophen-2-ol
CID 130854646
5-methyl-2-nitro-1-benzothiophene-3-thiol
CID 131014618
2-chloro-3-nitro-1-benzothiophen-5-amine
CID 131059801
7-sulfanyl-1-benzothiophene-2,4-diol
CID 130971818
3-fluoro-7-nitro-1-benzothiophene-6-thiol
CID 131196060
2-chloro-5-nitro-1-benzothiophen-3-ol
CID 130955841
3-bromo-5-nitro-1-benzothiophen-2-ol
CID 131030831
4-fluoro-2-hydroxy-1-benzothiophene-5-carbonitrile
CID 131030895
2-nitro-3-sulfanylbenzaldehyde
CID 89138757
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-sulfanyl-1-benzothiophen-2-ol?
The IUPAC name of 4-nitro-5-sulfanyl-1-benzothiophen-2-ol (CID 131196124) is 4-nitro-5-sulfanyl-1-benzothiophen-2-ol.
What is the SMILES notation for 4-nitro-5-sulfanyl-1-benzothiophen-2-ol?
The canonical SMILES for 4-nitro-5-sulfanyl-1-benzothiophen-2-ol is O=[N+]([O-])c1c(S)ccc2sc(O)cc12.
What is the InChIKey of 4-nitro-5-sulfanyl-1-benzothiophen-2-ol?
The InChIKey is QCTCECFMWKIIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S2/c10-7-3-4-6(14-7)2-1-5(13)8(4)9(11)12/h1-3,10,13H.
What are the key properties of 4-nitro-5-sulfanyl-1-benzothiophen-2-ol?
4-nitro-5-sulfanyl-1-benzothiophen-2-ol has a molecular weight of 227.27 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-sulfanyl-1-benzothiophen-2-ol is sourced from PubChem (CID 131196124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).