methyl 2-(9H-thioxanthen-9-yl)acetate

C16H14O2S — CID 102591196

IUPACmethyl 2-(9H-thioxanthen-9-yl)acetate
SMILESCOC(=O)CC1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H14O2S/c1-18-16(17)10-13-11-6-2-4-8-14(11)19-15-9-5-3-7-12(13)15/h2-9,13H,10H2,1H3
InChIKeyALESUFBSRGWSRF-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.85
Rot. Bonds2

About methyl 2-(9H-thioxanthen-9-yl)acetate

methyl 2-(9H-thioxanthen-9-yl)acetate (PubChem CID 102591196) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-(9H-thioxanthen-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9H-thioxanthen-9-yl)acetate
PubChem CID102591196
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Namemethyl 2-(9H-thioxanthen-9-yl)acetate
SMILESCOC(=O)CC1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H14O2S/c1-18-16(17)10-13-11-6-2-4-8-14(11)19-15-9-5-3-7-12(13)15/h2-9,13H,10H2,1H3
InChIKeyALESUFBSRGWSRF-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-(7-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetate
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methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
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methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
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methyl 2-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9H-thioxanthen-9-yl)acetate?
The IUPAC name of methyl 2-(9H-thioxanthen-9-yl)acetate (CID 102591196) is methyl 2-(9H-thioxanthen-9-yl)acetate.
What is the SMILES notation for methyl 2-(9H-thioxanthen-9-yl)acetate?
The canonical SMILES for methyl 2-(9H-thioxanthen-9-yl)acetate is COC(=O)CC1c2ccccc2Sc2ccccc21.
What is the InChIKey of methyl 2-(9H-thioxanthen-9-yl)acetate?
The InChIKey is ALESUFBSRGWSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-18-16(17)10-13-11-6-2-4-8-14(11)19-15-9-5-3-7-12(13)15/h2-9,13H,10H2,1H3.
What are the key properties of methyl 2-(9H-thioxanthen-9-yl)acetate?
methyl 2-(9H-thioxanthen-9-yl)acetate has a molecular weight of 270.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9H-thioxanthen-9-yl)acetate is sourced from PubChem (CID 102591196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).