(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate

C14H20O5S — CID 10709356

IUPAC(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
SMILESCOc1ccc(COC(=O)CCSCC(O)CO)cc1
InChIInChI=1S/C14H20O5S/c1-18-13-4-2-11(3-5-13)9-19-14(17)6-7-20-10-12(16)8-15/h2-5,12,15-16H,6-10H2,1H3
InChIKeyOUINEUHDKMOLBJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.21
Rot. Bonds9

About (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate

(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate (PubChem CID 10709356) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
PubChem CID10709356
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
SMILESCOc1ccc(COC(=O)CCSCC(O)CO)cc1
InChIInChI=1S/C14H20O5S/c1-18-13-4-2-11(3-5-13)9-19-14(17)6-7-20-10-12(16)8-15/h2-5,12,15-16H,6-10H2,1H3
InChIKeyOUINEUHDKMOLBJ-UHFFFAOYSA-N
XLogP1.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056
(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
CID 139989016
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 79682657
5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
CID 69143601
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate (CID 10709356) is (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate is COc1ccc(COC(=O)CCSCC(O)CO)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate?
The InChIKey is OUINEUHDKMOLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-18-13-4-2-11(3-5-13)9-19-14(17)6-7-20-10-12(16)8-15/h2-5,12,15-16H,6-10H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate?
(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate has a molecular weight of 300.38 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate is sourced from PubChem (CID 10709356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).