methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate

C18H16O3S — CID 3668483

IUPACmethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
SMILESCOC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H16O3S/c1-11(19)16(18(20)21-2)17-12-7-3-5-9-14(12)22-15-10-6-4-8-13(15)17/h3-10,16-17H,1-2H3
InChIKeyCFYIGZAFWPXVOV-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.66
Rot. Bonds3

About methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate

methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate (PubChem CID 3668483) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
PubChem CID3668483
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Namemethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
SMILESCOC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H16O3S/c1-11(19)16(18(20)21-2)17-12-7-3-5-9-14(12)22-15-10-6-4-8-13(15)17/h3-10,16-17H,1-2H3
InChIKeyCFYIGZAFWPXVOV-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The IUPAC name of methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate (CID 3668483) is methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The canonical SMILES for methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate is COC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The InChIKey is CFYIGZAFWPXVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-11(19)16(18(20)21-2)17-12-7-3-5-9-14(12)22-15-10-6-4-8-13(15)17/h3-10,16-17H,1-2H3.
What are the key properties of methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate has a molecular weight of 312.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate is sourced from PubChem (CID 3668483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).