methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate

C13H18O4S — CID 113384609

IUPACmethyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccc(C(OC)OC)cc1
InChIInChI=1S/C13H18O4S/c1-9(12(14)15-2)18-11-7-5-10(6-8-11)13(16-3)17-4/h5-9,13H,1-4H3
InChIKeyXTYNHWWALMBQMY-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate

methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate (PubChem CID 113384609) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate
PubChem CID113384609
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namemethyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccc(C(OC)OC)cc1
InChIInChI=1S/C13H18O4S/c1-9(12(14)15-2)18-11-7-5-10(6-8-11)13(16-3)17-4/h5-9,13H,1-4H3
InChIKeyXTYNHWWALMBQMY-UHFFFAOYSA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(1-aminoethyl)phenyl]sulfanylpropanoate
CID 64662519
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoate
CID 60730756
methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668
2-(4-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60701143
methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate
CID 82841524
[4-(dimethoxymethyl)phenyl] carbamate
CID 174943505
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
CID 163571659
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94012194
methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate
CID 99737731

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate (CID 113384609) is methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccc(C(OC)OC)cc1.
What is the InChIKey of methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate?
The InChIKey is XTYNHWWALMBQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9(12(14)15-2)18-11-7-5-10(6-8-11)13(16-3)17-4/h5-9,13H,1-4H3.
What are the key properties of methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate?
methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate has a molecular weight of 270.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethoxymethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 113384609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).