1-(6-nitro-2H-thiochromen-3-yl)ethanone

C11H9NO3S — CID 15055304

IUPAC1-(6-nitro-2H-thiochromen-3-yl)ethanone
SMILESCC(=O)C1=Cc2cc([N+](=O)[O-])ccc2SC1
InChIInChI=1S/C11H9NO3S/c1-7(13)9-4-8-5-10(12(14)15)2-3-11(8)16-6-9/h2-5H,6H2,1H3
InChIKeyZORMDOWAZLBDEU-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.67
Rot. Bonds2

About 1-(6-nitro-2H-thiochromen-3-yl)ethanone

1-(6-nitro-2H-thiochromen-3-yl)ethanone (PubChem CID 15055304) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-(6-nitro-2H-thiochromen-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-nitro-2H-thiochromen-3-yl)ethanone
PubChem CID15055304
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name1-(6-nitro-2H-thiochromen-3-yl)ethanone
SMILESCC(=O)C1=Cc2cc([N+](=O)[O-])ccc2SC1
InChIInChI=1S/C11H9NO3S/c1-7(13)9-4-8-5-10(12(14)15)2-3-11(8)16-6-9/h2-5H,6H2,1H3
InChIKeyZORMDOWAZLBDEU-UHFFFAOYSA-N
XLogP2.67
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.67
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 1-(6-nitro-2H-thiochromen-3-yl)ethanone?
The IUPAC name of 1-(6-nitro-2H-thiochromen-3-yl)ethanone (CID 15055304) is 1-(6-nitro-2H-thiochromen-3-yl)ethanone.
What is the SMILES notation for 1-(6-nitro-2H-thiochromen-3-yl)ethanone?
The canonical SMILES for 1-(6-nitro-2H-thiochromen-3-yl)ethanone is CC(=O)C1=Cc2cc([N+](=O)[O-])ccc2SC1.
What is the InChIKey of 1-(6-nitro-2H-thiochromen-3-yl)ethanone?
The InChIKey is ZORMDOWAZLBDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c1-7(13)9-4-8-5-10(12(14)15)2-3-11(8)16-6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(6-nitro-2H-thiochromen-3-yl)ethanone?
1-(6-nitro-2H-thiochromen-3-yl)ethanone has a molecular weight of 235.26 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2H-thiochromen-3-yl)ethanone is sourced from PubChem (CID 15055304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).