2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one

C6H5NO3S — CID 87433552

IUPAC2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one
SMILESO=C1C=CCC(S)=C1[N+](=O)[O-]
InChIInChI=1S/C6H5NO3S/c8-4-2-1-3-5(11)6(4)7(9)10/h1-2,11H,3H2
InChIKeyRYTHOHNMCWBYHD-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.93
Rot. Bonds1

About 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one

2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one (PubChem CID 87433552) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one
PubChem CID87433552
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one
SMILESO=C1C=CCC(S)=C1[N+](=O)[O-]
InChIInChI=1S/C6H5NO3S/c8-4-2-1-3-5(11)6(4)7(9)10/h1-2,11H,3H2
InChIKeyRYTHOHNMCWBYHD-UHFFFAOYSA-N
XLogP0.93
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.93
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one (CID 87433552) is 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one is O=C1C=CCC(S)=C1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one?
The InChIKey is RYTHOHNMCWBYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-4-2-1-3-5(11)6(4)7(9)10/h1-2,11H,3H2.
What are the key properties of 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one?
2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one has a molecular weight of 171.18 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 87433552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).