6-nitro-3,4-dihydro-2H-thiochromen-4-ol

C9H9NO3S — CID 130137681

IUPAC6-nitro-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=[N+]([O-])c1ccc2c(c1)C(O)CCS2
InChIInChI=1S/C9H9NO3S/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5,8,11H,3-4H2
InChIKeyOUZSDWBIGDMALK-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.12
Rot. Bonds1

About 6-nitro-3,4-dihydro-2H-thiochromen-4-ol

6-nitro-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 130137681) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 6-nitro-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name6-nitro-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID130137681
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name6-nitro-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=[N+]([O-])c1ccc2c(c1)C(O)CCS2
InChIInChI=1S/C9H9NO3S/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5,8,11H,3-4H2
InChIKeyOUZSDWBIGDMALK-UHFFFAOYSA-N
XLogP2.12
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.12
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of 6-nitro-3,4-dihydro-2H-thiochromen-4-ol (CID 130137681) is 6-nitro-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for 6-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for 6-nitro-3,4-dihydro-2H-thiochromen-4-ol is O=[N+]([O-])c1ccc2c(c1)C(O)CCS2.
What is the InChIKey of 6-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is OUZSDWBIGDMALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5,8,11H,3-4H2.
What are the key properties of 6-nitro-3,4-dihydro-2H-thiochromen-4-ol?
6-nitro-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 211.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 130137681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).