ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate

C18H26O4S — CID 69438454

IUPACethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate
SMILESCCOC(=O)C(COC1CCOCC1)CSCc1ccccc1
InChIInChI=1S/C18H26O4S/c1-2-21-18(19)16(12-22-17-8-10-20-11-9-17)14-23-13-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3
InChIKeyHNJQCUWVMITETM-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.29
Rot. Bonds9

About ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate

ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate (PubChem CID 69438454) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate
PubChem CID69438454
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Nameethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate
SMILESCCOC(=O)C(COC1CCOCC1)CSCc1ccccc1
InChIInChI=1S/C18H26O4S/c1-2-21-18(19)16(12-22-17-8-10-20-11-9-17)14-23-13-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3
InChIKeyHNJQCUWVMITETM-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-benzyl-8-(oxan-4-yloxy)octanoate
CID 134916660
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid
CID 22080608
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
4-phenylmethoxyoxane
CID 66554133
ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106497946
ethyl (2S)-2-(2-phenylethylideneamino)propanoate
CID 57126105
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 70132168
ethyl (2S)-2-[[(3R)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 20660283

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate?
The IUPAC name of ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate (CID 69438454) is ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate.
What is the SMILES notation for ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate?
The canonical SMILES for ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate is CCOC(=O)C(COC1CCOCC1)CSCc1ccccc1.
What is the InChIKey of ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate?
The InChIKey is HNJQCUWVMITETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-2-21-18(19)16(12-22-17-8-10-20-11-9-17)14-23-13-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3.
What are the key properties of ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate?
ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate has a molecular weight of 338.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylsulfanylmethyl)-3-(oxan-4-yloxy)propanoate is sourced from PubChem (CID 69438454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).