methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate

C19H16O4S — CID 57379467

IUPACmethyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C19H16O4S/c1-12-8-18(20)23-17-10-15(6-7-16(12)17)24-11-13-4-3-5-14(9-13)19(21)22-2/h3-10H,11H2,1-2H3
InChIKeyHPLVESZBZLDSKK-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.18
Rot. Bonds4

About methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate

methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate (PubChem CID 57379467) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate
PubChem CID57379467
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Namemethyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C19H16O4S/c1-12-8-18(20)23-17-10-15(6-7-16(12)17)24-11-13-4-3-5-14(9-13)19(21)22-2/h3-10H,11H2,1-2H3
InChIKeyHPLVESZBZLDSKK-UHFFFAOYSA-N
XLogP4.18
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate (CID 57379467) is methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate?
The InChIKey is HPLVESZBZLDSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S/c1-12-8-18(20)23-17-10-15(6-7-16(12)17)24-11-13-4-3-5-14(9-13)19(21)22-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate?
methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate has a molecular weight of 340.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methyl-2-oxochromen-7-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 57379467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).