methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate

C14H18O4S — CID 23204582

IUPACmethyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate
SMILESCOC(=O)c1ccc(SC)c(OC2CCOCC2)c1
InChIInChI=1S/C14H18O4S/c1-16-14(15)10-3-4-13(19-2)12(9-10)18-11-5-7-17-8-6-11/h3-4,9,11H,5-8H2,1-2H3
InChIKeyXTABDFVYVYZIBF-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.75
Rot. Bonds4

About methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate

methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate (PubChem CID 23204582) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate
PubChem CID23204582
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate
SMILESCOC(=O)c1ccc(SC)c(OC2CCOCC2)c1
InChIInChI=1S/C14H18O4S/c1-16-14(15)10-3-4-13(19-2)12(9-10)18-11-5-7-17-8-6-11/h3-4,9,11H,5-8H2,1-2H3
InChIKeyXTABDFVYVYZIBF-UHFFFAOYSA-N
XLogP2.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone
CID 54399325
methyl 3-cyclopropyloxy-4-prop-1-en-2-ylbenzoate
CID 167708846
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
CID 117053323
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate?
The IUPAC name of methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate (CID 23204582) is methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate.
What is the SMILES notation for methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate?
The canonical SMILES for methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate is COC(=O)c1ccc(SC)c(OC2CCOCC2)c1.
What is the InChIKey of methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate?
The InChIKey is XTABDFVYVYZIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-16-14(15)10-3-4-13(19-2)12(9-10)18-11-5-7-17-8-6-11/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate?
methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate has a molecular weight of 282.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate is sourced from PubChem (CID 23204582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).