1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate

C13H16O4S — CID 71377302

IUPAC1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
SMILESCSCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O4S/c1-18-10-17-13(15)8-7-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyMAXSOOFPDUVBEX-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.37
Rot. Bonds7

About 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate

1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate (PubChem CID 71377302) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
PubChem CID71377302
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
SMILESCSCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H16O4S/c1-18-10-17-13(15)8-7-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyMAXSOOFPDUVBEX-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.37
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

benzyl 2-methylsulfanylacetate
CID 89146896
dibenzyl 4-oxoheptanedioate
CID 14639376
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 4-oxoheptanoate
CID 172815327
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl butanoate;propanoic acid
CID 175271849
benzyl 5-chloro-4-oxopentanoate
CID 150288604
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
dibenzyl (2E)-2-hydroxyiminopentanedioate
CID 46183552

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate?
The IUPAC name of 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate (CID 71377302) is 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate is CSCOC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate?
The InChIKey is MAXSOOFPDUVBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-18-10-17-13(15)8-7-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate?
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate has a molecular weight of 268.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate is sourced from PubChem (CID 71377302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).