diethyl 2-phenylsulfanyloctanedioate

C18H26O4S — CID 13055674

IUPACdiethyl 2-phenylsulfanyloctanedioate
SMILESCCOC(=O)CCCCCC(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H26O4S/c1-3-21-17(19)14-10-6-9-13-16(18(20)22-4-2)23-15-11-7-5-8-12-15/h5,7-8,11-12,16H,3-4,6,9-10,13-14H2,1-2H3
InChIKeyHFOXXVMDIJBHNU-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.22
Rot. Bonds11

About diethyl 2-phenylsulfanyloctanedioate

diethyl 2-phenylsulfanyloctanedioate (PubChem CID 13055674) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is diethyl 2-phenylsulfanyloctanedioate.

Molecular Properties

Compound Namediethyl 2-phenylsulfanyloctanedioate
PubChem CID13055674
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Namediethyl 2-phenylsulfanyloctanedioate
SMILESCCOC(=O)CCCCCC(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H26O4S/c1-3-21-17(19)14-10-6-9-13-16(18(20)22-4-2)23-15-11-7-5-8-12-15/h5,7-8,11-12,16H,3-4,6,9-10,13-14H2,1-2H3
InChIKeyHFOXXVMDIJBHNU-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenylsulfanyloctanedioate?
The IUPAC name of diethyl 2-phenylsulfanyloctanedioate (CID 13055674) is diethyl 2-phenylsulfanyloctanedioate.
What is the SMILES notation for diethyl 2-phenylsulfanyloctanedioate?
The canonical SMILES for diethyl 2-phenylsulfanyloctanedioate is CCOC(=O)CCCCCC(Sc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-phenylsulfanyloctanedioate?
The InChIKey is HFOXXVMDIJBHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-3-21-17(19)14-10-6-9-13-16(18(20)22-4-2)23-15-11-7-5-8-12-15/h5,7-8,11-12,16H,3-4,6,9-10,13-14H2,1-2H3.
What are the key properties of diethyl 2-phenylsulfanyloctanedioate?
diethyl 2-phenylsulfanyloctanedioate has a molecular weight of 338.47 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenylsulfanyloctanedioate is sourced from PubChem (CID 13055674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).