6-nitro-3H-1-benzothiophen-2-one

C8H5NO3S — CID 161308768

IUPAC6-nitro-3H-1-benzothiophen-2-one
SMILESO=C1Cc2ccc([N+](=O)[O-])cc2S1
InChIInChI=1S/C8H5NO3S/c10-8-3-5-1-2-6(9(11)12)4-7(5)13-8/h1-2,4H,3H2
InChIKeyVIPKRCWAOOWSQK-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.77
Rot. Bonds1

About 6-nitro-3H-1-benzothiophen-2-one

6-nitro-3H-1-benzothiophen-2-one (PubChem CID 161308768) has the molecular formula C8H5NO3S and a molecular weight of 195.20 g/mol. Its IUPAC name is 6-nitro-3H-1-benzothiophen-2-one.

Molecular Properties

Compound Name6-nitro-3H-1-benzothiophen-2-one
PubChem CID161308768
Molecular FormulaC8H5NO3S
Molecular Weight195.20 g/mol
Exact Mass195.00
IUPAC Name6-nitro-3H-1-benzothiophen-2-one
SMILESO=C1Cc2ccc([N+](=O)[O-])cc2S1
InChIInChI=1S/C8H5NO3S/c10-8-3-5-1-2-6(9(11)12)4-7(5)13-8/h1-2,4H,3H2
InChIKeyVIPKRCWAOOWSQK-UHFFFAOYSA-N
XLogP1.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
CID 66557023
3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
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6-nitro-1H-isochromen-4-one
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8-nitro-1,5-benzoxathiepin-3-one
CID 122199105
7-nitro-2H-1,2,4-benzothiadiazine
CID 150516987
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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3H-1-benzothiophen-2-one?
The IUPAC name of 6-nitro-3H-1-benzothiophen-2-one (CID 161308768) is 6-nitro-3H-1-benzothiophen-2-one.
What is the SMILES notation for 6-nitro-3H-1-benzothiophen-2-one?
The canonical SMILES for 6-nitro-3H-1-benzothiophen-2-one is O=C1Cc2ccc([N+](=O)[O-])cc2S1.
What is the InChIKey of 6-nitro-3H-1-benzothiophen-2-one?
The InChIKey is VIPKRCWAOOWSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3S/c10-8-3-5-1-2-6(9(11)12)4-7(5)13-8/h1-2,4H,3H2.
What are the key properties of 6-nitro-3H-1-benzothiophen-2-one?
6-nitro-3H-1-benzothiophen-2-one has a molecular weight of 195.20 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3H-1-benzothiophen-2-one is sourced from PubChem (CID 161308768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).