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

C8H5NO3S2 — CID 130821665

IUPAC3-nitro-6-sulfanyl-1-benzothiophen-4-ol
SMILESO=[N+]([O-])c1csc2cc(S)cc(O)c12
InChIInChI=1S/C8H5NO3S2/c10-6-1-4(13)2-7-8(6)5(3-14-7)9(11)12/h1-3,10,13H
InChIKeyKCTBKFOLTBMKJS-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.80
Rot. Bonds1

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

3-nitro-6-sulfanyl-1-benzothiophen-4-ol (PubChem CID 130821665) has the molecular formula C8H5NO3S2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-nitro-6-sulfanyl-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-nitro-6-sulfanyl-1-benzothiophen-4-ol
PubChem CID130821665
Molecular FormulaC8H5NO3S2
Molecular Weight227.27 g/mol
Exact Mass226.97
IUPAC Name3-nitro-6-sulfanyl-1-benzothiophen-4-ol
SMILESO=[N+]([O-])c1csc2cc(S)cc(O)c12
InChIInChI=1S/C8H5NO3S2/c10-6-1-4(13)2-7-8(6)5(3-14-7)9(11)12/h1-3,10,13H
InChIKeyKCTBKFOLTBMKJS-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

6-chloro-3-nitro-1-benzothiophen-4-ol
CID 131146132
3-iodo-4-nitro-1-benzothiophene-6-thiol
CID 131150656
4-nitro-3-sulfanyl-1-benzothiophen-6-ol
CID 130987130
2-nitro-5-sulfanylphenol
CID 57204619
5-chloro-3-nitro-1-benzothiophen-6-ol
CID 130898565
6-chloro-4-methyl-3-nitro-1-benzothiophene
CID 130849894
3-bromo-6-methyl-4-nitro-1-benzothiophene
CID 130805692
3-methyl-5-nitro-1-benzothiophene-4-thiol
CID 131219022
3-chloro-5-nitro-1-benzothiophen-4-ol
CID 91756096
3-hydroxy-4-nitrothiophene-2-carboxylic acid
CID 131031050
4-nitro-3-sulfanylphenol
CID 91873870
3,4-dibromo-5-nitro-1-benzothiophene
CID 130839670

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-sulfanyl-1-benzothiophen-4-ol?
The IUPAC name of 3-nitro-6-sulfanyl-1-benzothiophen-4-ol (CID 130821665) is 3-nitro-6-sulfanyl-1-benzothiophen-4-ol.
What is the SMILES notation for 3-nitro-6-sulfanyl-1-benzothiophen-4-ol?
The canonical SMILES for 3-nitro-6-sulfanyl-1-benzothiophen-4-ol is O=[N+]([O-])c1csc2cc(S)cc(O)c12.
What is the InChIKey of 3-nitro-6-sulfanyl-1-benzothiophen-4-ol?
The InChIKey is KCTBKFOLTBMKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S2/c10-6-1-4(13)2-7-8(6)5(3-14-7)9(11)12/h1-3,10,13H.
What are the key properties of 3-nitro-6-sulfanyl-1-benzothiophen-4-ol?
3-nitro-6-sulfanyl-1-benzothiophen-4-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 3-nitro-6-sulfanyl-1-benzothiophen-4-ol is sourced from PubChem (CID 130821665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).