diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate

C25H30O4S — CID 154194643

IUPACdiethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate
SMILESCCOC(=O)C(CCC(C)C)(Sc1ccc2c(c1)Cc1ccccc1-2)C(=O)OCC
InChIInChI=1S/C25H30O4S/c1-5-28-23(26)25(14-13-17(3)4,24(27)29-6-2)30-20-11-12-22-19(16-20)15-18-9-7-8-10-21(18)22/h7-12,16-17H,5-6,13-15H2,1-4H3
InChIKeyJTZJMVMTTLMREC-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.65
Rot. Bonds9

About diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate

diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate (PubChem CID 154194643) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate
PubChem CID154194643
Molecular FormulaC25H30O4S
Molecular Weight426.58 g/mol
Exact Mass426.19
IUPAC Namediethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate
SMILESCCOC(=O)C(CCC(C)C)(Sc1ccc2c(c1)Cc1ccccc1-2)C(=O)OCC
InChIInChI=1S/C25H30O4S/c1-5-28-23(26)25(14-13-17(3)4,24(27)29-6-2)30-20-11-12-22-19(16-20)15-18-9-7-8-10-21(18)22/h7-12,16-17H,5-6,13-15H2,1-4H3
InChIKeyJTZJMVMTTLMREC-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.65
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-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate?
The IUPAC name of diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate (CID 154194643) is diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate.
What is the SMILES notation for diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate?
The canonical SMILES for diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate is CCOC(=O)C(CCC(C)C)(Sc1ccc2c(c1)Cc1ccccc1-2)C(=O)OCC.
What is the InChIKey of diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate?
The InChIKey is JTZJMVMTTLMREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4S/c1-5-28-23(26)25(14-13-17(3)4,24(27)29-6-2)30-20-11-12-22-19(16-20)15-18-9-7-8-10-21(18)22/h7-12,16-17H,5-6,13-15H2,1-4H3.
What are the key properties of diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate?
diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate has a molecular weight of 426.58 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(9H-fluoren-2-ylsulfanyl)-2-(3-methylbutyl)propanedioate is sourced from PubChem (CID 154194643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).