6-methyl-2-(3-nitrophenyl)thiochromen-4-one

C16H11NO3S — CID 10494225

IUPAC6-methyl-2-(3-nitrophenyl)thiochromen-4-one
SMILESCc1ccc2sc(-c3cccc([N+](=O)[O-])c3)cc(=O)c2c1
InChIInChI=1S/C16H11NO3S/c1-10-5-6-15-13(7-10)14(18)9-16(21-15)11-3-2-4-12(8-11)17(19)20/h2-9H,1H3
InChIKeyHDWOTIHJPNEUOP-UHFFFAOYSA-N
MW297.34 g/mol
LogP4.15
Rot. Bonds2

About 6-methyl-2-(3-nitrophenyl)thiochromen-4-one

6-methyl-2-(3-nitrophenyl)thiochromen-4-one (PubChem CID 10494225) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 6-methyl-2-(3-nitrophenyl)thiochromen-4-one.

Molecular Properties

Compound Name6-methyl-2-(3-nitrophenyl)thiochromen-4-one
PubChem CID10494225
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Name6-methyl-2-(3-nitrophenyl)thiochromen-4-one
SMILESCc1ccc2sc(-c3cccc([N+](=O)[O-])c3)cc(=O)c2c1
InChIInChI=1S/C16H11NO3S/c1-10-5-6-15-13(7-10)14(18)9-16(21-15)11-3-2-4-12(8-11)17(19)20/h2-9H,1H3
InChIKeyHDWOTIHJPNEUOP-UHFFFAOYSA-N
XLogP4.15
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-nitrophenyl)thiochromen-4-one?
The IUPAC name of 6-methyl-2-(3-nitrophenyl)thiochromen-4-one (CID 10494225) is 6-methyl-2-(3-nitrophenyl)thiochromen-4-one.
What is the SMILES notation for 6-methyl-2-(3-nitrophenyl)thiochromen-4-one?
The canonical SMILES for 6-methyl-2-(3-nitrophenyl)thiochromen-4-one is Cc1ccc2sc(-c3cccc([N+](=O)[O-])c3)cc(=O)c2c1.
What is the InChIKey of 6-methyl-2-(3-nitrophenyl)thiochromen-4-one?
The InChIKey is HDWOTIHJPNEUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c1-10-5-6-15-13(7-10)14(18)9-16(21-15)11-3-2-4-12(8-11)17(19)20/h2-9H,1H3.
What are the key properties of 6-methyl-2-(3-nitrophenyl)thiochromen-4-one?
6-methyl-2-(3-nitrophenyl)thiochromen-4-one has a molecular weight of 297.34 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-nitrophenyl)thiochromen-4-one is sourced from PubChem (CID 10494225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).