bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane

C34H41N2O3PS — CID 100992898

IUPACbis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1
InChIInChI=1S/C34H41N2O3PS/c1-2-39-40(41,31-15-13-29(25-27-9-5-3-6-10-27)33(31)35-17-21-37-22-18-35)32-16-14-30(26-28-11-7-4-8-12-28)34(32)36-19-23-38-24-20-36/h3-12,25-26H,2,13-24H2,1H3/b29-25+,30-26+
InChIKeySRJSBGDKUPZQTO-XDHTVYJESA-N
MW588.75 g/mol
LogP7.26
Rot. Bonds8

About bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane

bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane (PubChem CID 100992898) has the molecular formula C34H41N2O3PS and a molecular weight of 588.75 g/mol. Its IUPAC name is bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane
PubChem CID100992898
Molecular FormulaC34H41N2O3PS
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Namebis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1
InChIInChI=1S/C34H41N2O3PS/c1-2-39-40(41,31-15-13-29(25-27-9-5-3-6-10-27)33(31)35-17-21-37-22-18-35)32-16-14-30(26-28-11-7-4-8-12-28)34(32)36-19-23-38-24-20-36/h3-12,25-26H,2,13-24H2,1H3/b29-25+,30-26+
InChIKeySRJSBGDKUPZQTO-XDHTVYJESA-N
XLogP7.26
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane (CID 100992898) is bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane is CCOP(=S)(C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1.
What is the InChIKey of bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is SRJSBGDKUPZQTO-XDHTVYJESA-N. The full InChI is InChI=1S/C34H41N2O3PS/c1-2-39-40(41,31-15-13-29(25-27-9-5-3-6-10-27)33(31)35-17-21-37-22-18-35)32-16-14-30(26-28-11-7-4-8-12-28)34(32)36-19-23-38-24-20-36/h3-12,25-26H,2,13-24H2,1H3/b29-25+,30-26+.
What are the key properties of bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane?
bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 588.75 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]-ethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 100992898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).