3-nitro-7-sulfanyl-1-benzothiophen-2-ol

C8H5NO3S2 — CID 130854646

IUPAC3-nitro-7-sulfanyl-1-benzothiophen-2-ol
SMILESO=[N+]([O-])c1c(O)sc2c(S)cccc12
InChIInChI=1S/C8H5NO3S2/c10-8-6(9(11)12)4-2-1-3-5(13)7(4)14-8/h1-3,10,13H
InChIKeyRFOPXVWUSBXNHQ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.80
Rot. Bonds1

About 3-nitro-7-sulfanyl-1-benzothiophen-2-ol

3-nitro-7-sulfanyl-1-benzothiophen-2-ol (PubChem CID 130854646) has the molecular formula C8H5NO3S2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-nitro-7-sulfanyl-1-benzothiophen-2-ol.

Molecular Properties

Compound Name3-nitro-7-sulfanyl-1-benzothiophen-2-ol
PubChem CID130854646
Molecular FormulaC8H5NO3S2
Molecular Weight227.27 g/mol
Exact Mass226.97
IUPAC Name3-nitro-7-sulfanyl-1-benzothiophen-2-ol
SMILESO=[N+]([O-])c1c(O)sc2c(S)cccc12
InChIInChI=1S/C8H5NO3S2/c10-8-6(9(11)12)4-2-1-3-5(13)7(4)14-8/h1-3,10,13H
InChIKeyRFOPXVWUSBXNHQ-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

7-fluoro-3-nitro-1-benzothiophen-2-ol
CID 131196131
7-iodo-2-methyl-3-nitro-1-benzothiophene
CID 130805542
2-bromo-7-fluoro-3-nitro-1-benzothiophene
CID 130803637
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
4-nitro-5-sulfanyl-1-benzothiophen-2-ol
CID 131196124
7-bromo-3-nitro-1-benzothiophen-2-amine
CID 130803429
2-nitro-3-sulfanylbenzamide
CID 151776475
2-nitro-3-sulfanylbenzoyl chloride;zinc
CID 174848151
2-nitro-3-sulfanylbenzaldehyde
CID 89138757
2-fluoro-7-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130854629
3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901437
3-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131014424

Frequently Asked Questions

What is the IUPAC name of 3-nitro-7-sulfanyl-1-benzothiophen-2-ol?
The IUPAC name of 3-nitro-7-sulfanyl-1-benzothiophen-2-ol (CID 130854646) is 3-nitro-7-sulfanyl-1-benzothiophen-2-ol.
What is the SMILES notation for 3-nitro-7-sulfanyl-1-benzothiophen-2-ol?
The canonical SMILES for 3-nitro-7-sulfanyl-1-benzothiophen-2-ol is O=[N+]([O-])c1c(O)sc2c(S)cccc12.
What is the InChIKey of 3-nitro-7-sulfanyl-1-benzothiophen-2-ol?
The InChIKey is RFOPXVWUSBXNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S2/c10-8-6(9(11)12)4-2-1-3-5(13)7(4)14-8/h1-3,10,13H.
What are the key properties of 3-nitro-7-sulfanyl-1-benzothiophen-2-ol?
3-nitro-7-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 3-nitro-7-sulfanyl-1-benzothiophen-2-ol is sourced from PubChem (CID 130854646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).