methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate

C17H12O3S2 — CID 86696092

IUPACmethyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2sc(=O)sc2-c2ccccc2)cc1
InChIInChI=1S/C17H12O3S2/c1-20-16(18)13-9-7-12(8-10-13)15-14(21-17(19)22-15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyVPSKNNCMTPURJJ-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.29
Rot. Bonds3

About methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate

methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate (PubChem CID 86696092) has the molecular formula C17H12O3S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate
PubChem CID86696092
Molecular FormulaC17H12O3S2
Molecular Weight328.41 g/mol
Exact Mass328.02
IUPAC Namemethyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2sc(=O)sc2-c2ccccc2)cc1
InChIInChI=1S/C17H12O3S2/c1-20-16(18)13-9-7-12(8-10-13)15-14(21-17(19)22-15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyVPSKNNCMTPURJJ-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate?
The IUPAC name of methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate (CID 86696092) is methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate?
The canonical SMILES for methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate is COC(=O)c1ccc(-c2sc(=O)sc2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate?
The InChIKey is VPSKNNCMTPURJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S2/c1-20-16(18)13-9-7-12(8-10-13)15-14(21-17(19)22-15)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate?
methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate has a molecular weight of 328.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate is sourced from PubChem (CID 86696092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).