ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate

C19H16O6S — CID 24873881

IUPACethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate
SMILESCCOC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H16O6S/c1-2-24-19(21)25-12-16-17(13-8-4-3-5-9-13)18(20)14-10-6-7-11-15(14)26(16,22)23/h3-11H,2,12H2,1H3
InChIKeyYJGXJYAUOUZGIK-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.24
Rot. Bonds4

About ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate

ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate (PubChem CID 24873881) has the molecular formula C19H16O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate.

Molecular Properties

Compound Nameethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate
PubChem CID24873881
Molecular FormulaC19H16O6S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Nameethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate
SMILESCCOC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H16O6S/c1-2-24-19(21)25-12-16-17(13-8-4-3-5-9-13)18(20)14-10-6-7-11-15(14)26(16,22)23/h3-11H,2,12H2,1H3
InChIKeyYJGXJYAUOUZGIK-UHFFFAOYSA-N
XLogP3.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Propen-1-one, 3-ethoxy-1-phenyl-2-(phenylsulfonyl)-
CID 5102825
(1,1,4-Trioxo-3-phenylthiochromen-2-yl)methyl carbonochloridate
CID 24873825
2-(Hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one
CID 58130369
[1,1,1,3,3-Pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate
CID 140644206
1,1,3,3,3-Pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;10-phenylthioxanthen-10-ium-9-one
CID 161367634
(Z)-4-methoxy-1-phenyl-2-phenylsulfanylbut-2-en-1-one
CID 46242932
(Z)-4-methoxy-1-(4-methylphenyl)-2-phenylsulfanylbut-2-en-1-one
CID 46243030
methyl (E)-3-(2-formylphenyl)sulfanyl-5-phenylpent-2-enoate
CID 92016960
(4-Oxo-3-phenylthiochromen-2-yl)methyl carbonochloridate
CID 101858450
Ethyl (4-oxo-3-phenylthiochromen-2-yl)methyl carbonate
CID 101858451
1,1,4-Trioxo-3-phenylthiochromene-2-carbaldehyde
CID 135020000
(1,1,4-Trioxo-2-phenylthiochromen-3-yl)methyl acetate
CID 341770

Frequently Asked Questions

What is the IUPAC name of ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate?
The IUPAC name of ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate (CID 24873881) is ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate.
What is the SMILES notation for ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate?
The canonical SMILES for ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate is CCOC(=O)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate?
The InChIKey is YJGXJYAUOUZGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6S/c1-2-24-19(21)25-12-16-17(13-8-4-3-5-9-13)18(20)14-10-6-7-11-15(14)26(16,22)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate?
ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate has a molecular weight of 372.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl carbonate is sourced from PubChem (CID 24873881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).