1-phenoxathiin-2-ylethyl acetate

C16H14O3S — CID 515187

IUPAC1-phenoxathiin-2-ylethyl acetate
SMILESCC(=O)OC(C)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C16H14O3S/c1-10(18-11(2)17)12-7-8-14-16(9-12)20-15-6-4-3-5-13(15)19-14/h3-10H,1-2H3
InChIKeySLFCTKKDJIGNBV-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.57
Rot. Bonds2

About 1-phenoxathiin-2-ylethyl acetate

1-phenoxathiin-2-ylethyl acetate (PubChem CID 515187) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-phenoxathiin-2-ylethyl acetate.

Molecular Properties

Compound Name1-phenoxathiin-2-ylethyl acetate
PubChem CID515187
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name1-phenoxathiin-2-ylethyl acetate
SMILESCC(=O)OC(C)c1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C16H14O3S/c1-10(18-11(2)17)12-7-8-14-16(9-12)20-15-6-4-3-5-13(15)19-14/h3-10H,1-2H3
InChIKeySLFCTKKDJIGNBV-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,8-Dimethylphenoxathiin
CID 186060
2-Ethyl-phenoxathiine 10,10-dioxide
CID 10848921
1-(10,10-Dioxophenoxathiin-2-yl)ethanol
CID 515171
4-(6-Methoxy-2,3-dihydro-1,4-benzoxathiin-2-yl)phenol
CID 90677222
2-Methylphenoxathiin
CID 138662
2-Methylphenoxathiine 10,10-dioxide
CID 44307533
2-Phenoxathiin-2-ylpropan-2-ol
CID 515181
Acetic acid 2-phenethylsulfanyl-phenyl ester
CID 9900153
Acetic acid 2-(3-phenyl-propylsulfanyl)-phenyl ester
CID 10636972
1-(10,10-Dioxophenoxathiin-1-yl)ethyl acetate
CID 10734310
1,4-Benzoxathiin-6-ol, 2,3-dihydro-2-(4-methoxyphenyl)-
CID 11300304
1-Phenoxathiin-2-ylethanol
CID 515168

Frequently Asked Questions

What is the IUPAC name of 1-phenoxathiin-2-ylethyl acetate?
The IUPAC name of 1-phenoxathiin-2-ylethyl acetate (CID 515187) is 1-phenoxathiin-2-ylethyl acetate.
What is the SMILES notation for 1-phenoxathiin-2-ylethyl acetate?
The canonical SMILES for 1-phenoxathiin-2-ylethyl acetate is CC(=O)OC(C)c1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of 1-phenoxathiin-2-ylethyl acetate?
The InChIKey is SLFCTKKDJIGNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-10(18-11(2)17)12-7-8-14-16(9-12)20-15-6-4-3-5-13(15)19-14/h3-10H,1-2H3.
What are the key properties of 1-phenoxathiin-2-ylethyl acetate?
1-phenoxathiin-2-ylethyl acetate has a molecular weight of 286.35 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxathiin-2-ylethyl acetate is sourced from PubChem (CID 515187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).