10,10-dioxophenoxathiine-3-carbonitrile

C13H7NO3S — CID 10539063

IUPAC10,10-dioxophenoxathiine-3-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIInChI=1S/C13H7NO3S/c14-8-9-5-6-13-11(7-9)17-10-3-1-2-4-12(10)18(13,15)16/h1-7H
InChIKeyHVPFGFYZDCUAAK-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.50
Rot. Bonds

About 10,10-dioxophenoxathiine-3-carbonitrile

10,10-dioxophenoxathiine-3-carbonitrile (PubChem CID 10539063) has the molecular formula C13H7NO3S and a molecular weight of 257.27 g/mol. Its IUPAC name is 10,10-dioxophenoxathiine-3-carbonitrile.

Molecular Properties

Compound Name10,10-dioxophenoxathiine-3-carbonitrile
PubChem CID10539063
Molecular FormulaC13H7NO3S
Molecular Weight257.27 g/mol
Exact Mass257.01
IUPAC Name10,10-dioxophenoxathiine-3-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIInChI=1S/C13H7NO3S/c14-8-9-5-6-13-11(7-9)17-10-3-1-2-4-12(10)18(13,15)16/h1-7H
InChIKeyHVPFGFYZDCUAAK-UHFFFAOYSA-N
XLogP2.50
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Ethylphenoxathiin 10,10-dioxide
CID 126111
1-Ethenylphenoxathiine 10,10-dioxide
CID 10038124
3-Methyl-phenoxathiine 10,10-dioxide
CID 15259943
2-Cyanophenoxathiin
CID 20384188
1-Methyl-phenoxathiine 10,10-dioxide
CID 10490634
1-Bromomethyl-phenoxathiine 10,10-dioxide
CID 10520068
1,9-Dimethyl-phenoxathiine 10,10-dioxide
CID 10563288
3-Ethyl-phenoxathiine 10,10-dioxide
CID 10587420
3-Ethyl-phenoxathiine
CID 10633121
1-Trifluoromethyl-phenoxathiine 10,10-dioxide
CID 10637921
1-Ethynyl-phenoxathiine 10,10-dioxide
CID 10824961
10,10-Dioxo-10H-10lambda*6*-phenoxathiine-2-carbonitrile
CID 44461228

Frequently Asked Questions

What is the IUPAC name of 10,10-dioxophenoxathiine-3-carbonitrile?
The IUPAC name of 10,10-dioxophenoxathiine-3-carbonitrile (CID 10539063) is 10,10-dioxophenoxathiine-3-carbonitrile.
What is the SMILES notation for 10,10-dioxophenoxathiine-3-carbonitrile?
The canonical SMILES for 10,10-dioxophenoxathiine-3-carbonitrile is N#Cc1ccc2c(c1)Oc1ccccc1S2(=O)=O.
What is the InChIKey of 10,10-dioxophenoxathiine-3-carbonitrile?
The InChIKey is HVPFGFYZDCUAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO3S/c14-8-9-5-6-13-11(7-9)17-10-3-1-2-4-12(10)18(13,15)16/h1-7H.
What are the key properties of 10,10-dioxophenoxathiine-3-carbonitrile?
10,10-dioxophenoxathiine-3-carbonitrile has a molecular weight of 257.27 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxophenoxathiine-3-carbonitrile is sourced from PubChem (CID 10539063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).