diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate

C18H26O4S — CID 15021956

IUPACdiethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate
SMILESCCCC(CSCc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H26O4S/c1-4-12-18(16(19)21-5-2,17(20)22-6-3)14-23-13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3
InChIKeyYAQUALAOUFICFB-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.83
Rot. Bonds10

About diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate

diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate (PubChem CID 15021956) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate
PubChem CID15021956
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Namediethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate
SMILESCCCC(CSCc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H26O4S/c1-4-12-18(16(19)21-5-2,17(20)22-6-3)14-23-13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3
InChIKeyYAQUALAOUFICFB-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate?
The IUPAC name of diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate (CID 15021956) is diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate?
The canonical SMILES for diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate is CCCC(CSCc1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate?
The InChIKey is YAQUALAOUFICFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-4-12-18(16(19)21-5-2,17(20)22-6-3)14-23-13-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3.
What are the key properties of diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate?
diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate has a molecular weight of 338.47 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzylsulfanylmethyl)-2-propylpropanedioate is sourced from PubChem (CID 15021956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).