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

C15H9NO3S — CID 76852787

IUPAC2-(3-nitrophenyl)thiochromen-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)sc2ccccc12
InChIInChI=1S/C15H9NO3S/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-9H
InChIKeyYEYYXEBGPRVLJH-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.84
Rot. Bonds2

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

2-(3-nitrophenyl)thiochromen-4-one (PubChem CID 76852787) has the molecular formula C15H9NO3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-(3-nitrophenyl)thiochromen-4-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)thiochromen-4-one
PubChem CID76852787
Molecular FormulaC15H9NO3S
Molecular Weight283.31 g/mol
Exact Mass283.03
IUPAC Name2-(3-nitrophenyl)thiochromen-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)sc2ccccc12
InChIInChI=1S/C15H9NO3S/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-9H
InChIKeyYEYYXEBGPRVLJH-UHFFFAOYSA-N
XLogP3.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.84
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 2-(3-nitrophenyl)thiochromen-4-one?
The IUPAC name of 2-(3-nitrophenyl)thiochromen-4-one (CID 76852787) is 2-(3-nitrophenyl)thiochromen-4-one.
What is the SMILES notation for 2-(3-nitrophenyl)thiochromen-4-one?
The canonical SMILES for 2-(3-nitrophenyl)thiochromen-4-one is O=c1cc(-c2cccc([N+](=O)[O-])c2)sc2ccccc12.
What is the InChIKey of 2-(3-nitrophenyl)thiochromen-4-one?
The InChIKey is YEYYXEBGPRVLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3S/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19/h1-9H.
What are the key properties of 2-(3-nitrophenyl)thiochromen-4-one?
2-(3-nitrophenyl)thiochromen-4-one has a molecular weight of 283.31 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)thiochromen-4-one is sourced from PubChem (CID 76852787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).