8-acetylphenoxathiine-2-carbonitrile

C15H9NO2S — CID 15661018

IUPAC8-acetylphenoxathiine-2-carbonitrile
SMILESCC(=O)c1ccc2c(c1)Sc1cc(C#N)ccc1O2
InChIInChI=1S/C15H9NO2S/c1-9(17)11-3-5-13-15(7-11)19-14-6-10(8-16)2-4-12(14)18-13/h2-7H,1H3
InChIKeyIISXQHISGQBQEV-UHFFFAOYSA-N
MW267.31 g/mol
LogP4.02
Rot. Bonds1

About 8-acetylphenoxathiine-2-carbonitrile

8-acetylphenoxathiine-2-carbonitrile (PubChem CID 15661018) has the molecular formula C15H9NO2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 8-acetylphenoxathiine-2-carbonitrile.

Molecular Properties

Compound Name8-acetylphenoxathiine-2-carbonitrile
PubChem CID15661018
Molecular FormulaC15H9NO2S
Molecular Weight267.31 g/mol
Exact Mass267.04
IUPAC Name8-acetylphenoxathiine-2-carbonitrile
SMILESCC(=O)c1ccc2c(c1)Sc1cc(C#N)ccc1O2
InChIInChI=1S/C15H9NO2S/c1-9(17)11-3-5-13-15(7-11)19-14-6-10(8-16)2-4-12(14)18-13/h2-7H,1H3
InChIKeyIISXQHISGQBQEV-UHFFFAOYSA-N
XLogP4.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-5,6-dihydrobenzo[b][1]benzothiepine-9-carbonitrile
CID 13151868
2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one
CID 118917694
benzo[b][1]benzoxepine-3,8-dicarbonitrile
CID 13158315
7,8-dimethyldibenzo-p-dioxin-2-carbonitrile
CID 101091913
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
CID 178137541
1-(7-aminodibenzo-p-dioxin-2-yl)ethanone
CID 159455740
4-(4-acetylthiophen-2-yl)benzonitrile
CID 134858028
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
5-acetyl-2-sulfanylbenzonitrile
CID 22351660
(2,4-dicyanophenyl) acetate
CID 86110508
3-(4-acetyl-2-chlorophenoxy)benzonitrile
CID 55131875
3-(5-acetyl-2-chloroanilino)benzonitrile
CID 82535323

Frequently Asked Questions

What is the IUPAC name of 8-acetylphenoxathiine-2-carbonitrile?
The IUPAC name of 8-acetylphenoxathiine-2-carbonitrile (CID 15661018) is 8-acetylphenoxathiine-2-carbonitrile.
What is the SMILES notation for 8-acetylphenoxathiine-2-carbonitrile?
The canonical SMILES for 8-acetylphenoxathiine-2-carbonitrile is CC(=O)c1ccc2c(c1)Sc1cc(C#N)ccc1O2.
What is the InChIKey of 8-acetylphenoxathiine-2-carbonitrile?
The InChIKey is IISXQHISGQBQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO2S/c1-9(17)11-3-5-13-15(7-11)19-14-6-10(8-16)2-4-12(14)18-13/h2-7H,1H3.
What are the key properties of 8-acetylphenoxathiine-2-carbonitrile?
8-acetylphenoxathiine-2-carbonitrile has a molecular weight of 267.31 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetylphenoxathiine-2-carbonitrile is sourced from PubChem (CID 15661018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).