methyl 3-(2-methylsulfanylphenoxy)propanoate

C11H14O3S — CID 63648637

IUPACmethyl 3-(2-methylsulfanylphenoxy)propanoate
SMILESCOC(=O)CCOc1ccccc1SC
InChIInChI=1S/C11H14O3S/c1-13-11(12)7-8-14-9-5-3-4-6-10(9)15-2/h3-6H,7-8H2,1-2H3
InChIKeyHQNZVJLOXJQQTR-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.35
Rot. Bonds5

About methyl 3-(2-methylsulfanylphenoxy)propanoate

methyl 3-(2-methylsulfanylphenoxy)propanoate (PubChem CID 63648637) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-(2-methylsulfanylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylsulfanylphenoxy)propanoate
PubChem CID63648637
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 3-(2-methylsulfanylphenoxy)propanoate
SMILESCOC(=O)CCOc1ccccc1SC
InChIInChI=1S/C11H14O3S/c1-13-11(12)7-8-14-9-5-3-4-6-10(9)15-2/h3-6H,7-8H2,1-2H3
InChIKeyHQNZVJLOXJQQTR-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
3-(2-methoxyphenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 78768134
2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
CID 65247827
1-(2-methylsulfanylphenoxy)propan-2-one
CID 63649691
1-methoxy-3-(2-methylsulfanylphenoxy)propan-2-one
CID 107508154
methyl 2-bromo-3-(2-methylsulfanylphenoxy)propanoate
CID 81091823
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492
methyl 3-[2-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 63949511
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
1-but-3-ynoxy-2-methylsulfanylbenzene
CID 63649311

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylsulfanylphenoxy)propanoate?
The IUPAC name of methyl 3-(2-methylsulfanylphenoxy)propanoate (CID 63648637) is methyl 3-(2-methylsulfanylphenoxy)propanoate.
What is the SMILES notation for methyl 3-(2-methylsulfanylphenoxy)propanoate?
The canonical SMILES for methyl 3-(2-methylsulfanylphenoxy)propanoate is COC(=O)CCOc1ccccc1SC.
What is the InChIKey of methyl 3-(2-methylsulfanylphenoxy)propanoate?
The InChIKey is HQNZVJLOXJQQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-13-11(12)7-8-14-9-5-3-4-6-10(9)15-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-(2-methylsulfanylphenoxy)propanoate?
methyl 3-(2-methylsulfanylphenoxy)propanoate has a molecular weight of 226.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylsulfanylphenoxy)propanoate is sourced from PubChem (CID 63648637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).