methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate

C14H14O3S — CID 3238793

IUPACmethyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccccc2C)o1
InChIInChI=1S/C14H14O3S/c1-10-5-3-4-6-13(10)18-9-11-7-8-12(17-11)14(15)16-2/h3-8H,9H2,1-2H3
InChIKeyRSLUMLDJARQMMI-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.67
Rot. Bonds4

About methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 3238793) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID3238793
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Namemethyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccccc2C)o1
InChIInChI=1S/C14H14O3S/c1-10-5-3-4-6-13(10)18-9-11-7-8-12(17-11)14(15)16-2/h3-8H,9H2,1-2H3
InChIKeyRSLUMLDJARQMMI-UHFFFAOYSA-N
XLogP3.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate (CID 3238793) is methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccccc2C)o1.
What is the InChIKey of methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is RSLUMLDJARQMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-10-5-3-4-6-13(10)18-9-11-7-8-12(17-11)14(15)16-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methylphenyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 3238793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).