ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate

C14H20O4S — CID 10859039

IUPACethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
SMILESCCOC(=O)C[C@@H](O)CSCc1ccc(OC)cc1
InChIInChI=1S/C14H20O4S/c1-3-18-14(16)8-12(15)10-19-9-11-4-6-13(17-2)7-5-11/h4-7,12,15H,3,8-10H2,1-2H3/t12-/m1/s1
InChIKeyPIIMFVJWANRGIC-GFCCVEGCSA-N
MW284.38 g/mol
LogP2.24
Rot. Bonds8

About ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate

ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate (PubChem CID 10859039) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
PubChem CID10859039
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nameethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
SMILESCCOC(=O)C[C@@H](O)CSCc1ccc(OC)cc1
InChIInChI=1S/C14H20O4S/c1-3-18-14(16)8-12(15)10-19-9-11-4-6-13(17-2)7-5-11/h4-7,12,15H,3,8-10H2,1-2H3/t12-/m1/s1
InChIKeyPIIMFVJWANRGIC-GFCCVEGCSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
CID 59542951
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one
CID 139804313
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
CID 139907167
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
CID 82775235
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 50874829

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate (CID 10859039) is ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate is CCOC(=O)C[C@@H](O)CSCc1ccc(OC)cc1.
What is the InChIKey of ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
The InChIKey is PIIMFVJWANRGIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-18-14(16)8-12(15)10-19-9-11-4-6-13(17-2)7-5-11/h4-7,12,15H,3,8-10H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate?
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate has a molecular weight of 284.38 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 10859039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).