4-nitro-3-sulfanyl-1-benzothiophen-6-ol

C8H5NO3S2 — CID 130987130

IUPAC4-nitro-3-sulfanyl-1-benzothiophen-6-ol
SMILESO=[N+]([O-])c1cc(O)cc2scc(S)c12
InChIInChI=1S/C8H5NO3S2/c10-4-1-5(9(11)12)8-6(13)3-14-7(8)2-4/h1-3,10,13H
InChIKeySCHOIKCATKCAIA-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.80
Rot. Bonds1

About 4-nitro-3-sulfanyl-1-benzothiophen-6-ol

4-nitro-3-sulfanyl-1-benzothiophen-6-ol (PubChem CID 130987130) has the molecular formula C8H5NO3S2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-nitro-3-sulfanyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name4-nitro-3-sulfanyl-1-benzothiophen-6-ol
PubChem CID130987130
Molecular FormulaC8H5NO3S2
Molecular Weight227.27 g/mol
Exact Mass226.97
IUPAC Name4-nitro-3-sulfanyl-1-benzothiophen-6-ol
SMILESO=[N+]([O-])c1cc(O)cc2scc(S)c12
InChIInChI=1S/C8H5NO3S2/c10-4-1-5(9(11)12)8-6(13)3-14-7(8)2-4/h1-3,10,13H
InChIKeySCHOIKCATKCAIA-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

3-nitro-6-sulfanyl-1-benzothiophen-4-ol
CID 130821665
3-iodo-4-nitro-1-benzothiophene-6-thiol
CID 131150656
6-chloro-3-nitro-1-benzothiophen-4-ol
CID 131146132
4-nitro-3-sulfanylphenol
CID 91873870
3-bromo-6-methyl-4-nitro-1-benzothiophene
CID 130805692
7-amino-4-nitro-1-benzothiophene-3-thiol
CID 130816718
5-chloro-3-nitro-1-benzothiophen-6-ol
CID 130898565
6-chloro-4-methyl-3-nitro-1-benzothiophene
CID 130849894
3-methyl-5-nitro-1-benzothiophene-4-thiol
CID 131219022
3-chloro-5-nitro-1-benzothiophen-4-ol
CID 91756096
4-chloro-3-methyl-5-nitrophenol
CID 118799935
4-hydroxy-2-nitrophenolate
CID 36690956

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-sulfanyl-1-benzothiophen-6-ol?
The IUPAC name of 4-nitro-3-sulfanyl-1-benzothiophen-6-ol (CID 130987130) is 4-nitro-3-sulfanyl-1-benzothiophen-6-ol.
What is the SMILES notation for 4-nitro-3-sulfanyl-1-benzothiophen-6-ol?
The canonical SMILES for 4-nitro-3-sulfanyl-1-benzothiophen-6-ol is O=[N+]([O-])c1cc(O)cc2scc(S)c12.
What is the InChIKey of 4-nitro-3-sulfanyl-1-benzothiophen-6-ol?
The InChIKey is SCHOIKCATKCAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S2/c10-4-1-5(9(11)12)8-6(13)3-14-7(8)2-4/h1-3,10,13H.
What are the key properties of 4-nitro-3-sulfanyl-1-benzothiophen-6-ol?
4-nitro-3-sulfanyl-1-benzothiophen-6-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-3-sulfanyl-1-benzothiophen-6-ol is sourced from PubChem (CID 130987130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).