bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

C24H28O6S2 — CID 71580350

IUPACbis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCSCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCSC)C1c1ccc(O)cc1
InChIInChI=1S/C24H28O6S2/c1-31-13-11-29-23(27)21-19(15-3-7-17(25)8-4-15)22(24(28)30-12-14-32-2)20(21)16-5-9-18(26)10-6-16/h3-10,19-22,25-26H,11-14H2,1-2H3
InChIKeyPWTOWLSLHHODKW-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.02
Rot. Bonds10

About bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71580350) has the molecular formula C24H28O6S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71580350
Molecular FormulaC24H28O6S2
Molecular Weight476.62 g/mol
Exact Mass476.13
IUPAC Namebis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCSCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCSC)C1c1ccc(O)cc1
InChIInChI=1S/C24H28O6S2/c1-31-13-11-29-23(27)21-19(15-3-7-17(25)8-4-15)22(24(28)30-12-14-32-2)20(21)16-5-9-18(26)10-6-16/h3-10,19-22,25-26H,11-14H2,1-2H3
InChIKeyPWTOWLSLHHODKW-UHFFFAOYSA-N
XLogP4.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71580350) is bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is CSCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCSC)C1c1ccc(O)cc1.
What is the InChIKey of bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is PWTOWLSLHHODKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6S2/c1-31-13-11-29-23(27)21-19(15-3-7-17(25)8-4-15)22(24(28)30-12-14-32-2)20(21)16-5-9-18(26)10-6-16/h3-10,19-22,25-26H,11-14H2,1-2H3.
What are the key properties of bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 476.62 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).