(3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate

C26H32O6S2 — CID 134919616

IUPAC(3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate
SMILESCCOC1(OCC)C(OC(=O)CSc2ccccc2)=C(Sc2ccccc2)C1(OCC)OCC
InChIInChI=1S/C26H32O6S2/c1-5-28-25(29-6-2)23(32-22(27)19-33-20-15-11-9-12-16-20)24(26(25,30-7-3)31-8-4)34-21-17-13-10-14-18-21/h9-18H,5-8,19H2,1-4H3
InChIKeyFFBHYNYNGCFAFY-UHFFFAOYSA-N
MW504.67 g/mol
LogP5.88
Rot. Bonds14

About (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate

(3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate (PubChem CID 134919616) has the molecular formula C26H32O6S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate
PubChem CID134919616
Molecular FormulaC26H32O6S2
Molecular Weight504.67 g/mol
Exact Mass504.16
IUPAC Name(3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate
SMILESCCOC1(OCC)C(OC(=O)CSc2ccccc2)=C(Sc2ccccc2)C1(OCC)OCC
InChIInChI=1S/C26H32O6S2/c1-5-28-25(29-6-2)23(32-22(27)19-33-20-15-11-9-12-16-20)24(26(25,30-7-3)31-8-4)34-21-17-13-10-14-18-21/h9-18H,5-8,19H2,1-4H3
InChIKeyFFBHYNYNGCFAFY-UHFFFAOYSA-N
XLogP5.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate?
The IUPAC name of (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate (CID 134919616) is (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate.
What is the SMILES notation for (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate?
The canonical SMILES for (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate is CCOC1(OCC)C(OC(=O)CSc2ccccc2)=C(Sc2ccccc2)C1(OCC)OCC.
What is the InChIKey of (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate?
The InChIKey is FFBHYNYNGCFAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6S2/c1-5-28-25(29-6-2)23(32-22(27)19-33-20-15-11-9-12-16-20)24(26(25,30-7-3)31-8-4)34-21-17-13-10-14-18-21/h9-18H,5-8,19H2,1-4H3.
What are the key properties of (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate?
(3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate has a molecular weight of 504.67 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4-tetraethoxy-2-phenylsulfanylcyclobuten-1-yl) 2-phenylsulfanylacetate is sourced from PubChem (CID 134919616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).