[(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene

C27H27OPS — CID 138984119

IUPAC[(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene
SMILESC=C(C(Sc1ccccc1)=C1CCCCC1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27OPS/c1-22(27(23-14-6-2-7-15-23)30-26-20-12-5-13-21-26)29(28,24-16-8-3-9-17-24)25-18-10-4-11-19-25/h3-5,8-13,16-21H,1-2,6-7,14-15H2
InChIKeyKHGLMZUZYYBLBB-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.52
Rot. Bonds6

About [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene

[(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene (PubChem CID 138984119) has the molecular formula C27H27OPS and a molecular weight of 430.55 g/mol. Its IUPAC name is [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene.

Molecular Properties

Compound Name[(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene
PubChem CID138984119
Molecular FormulaC27H27OPS
Molecular Weight430.55 g/mol
Exact Mass430.15
IUPAC Name[(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene
SMILESC=C(C(Sc1ccccc1)=C1CCCCC1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27OPS/c1-22(27(23-14-6-2-7-15-23)30-26-20-12-5-13-21-26)29(28,24-16-8-3-9-17-24)25-18-10-4-11-19-25/h3-5,8-13,16-21H,1-2,6-7,14-15H2
InChIKeyKHGLMZUZYYBLBB-UHFFFAOYSA-N
XLogP7.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene?
The IUPAC name of [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene (CID 138984119) is [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene.
What is the SMILES notation for [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene?
The canonical SMILES for [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene is C=C(C(Sc1ccccc1)=C1CCCCC1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene?
The InChIKey is KHGLMZUZYYBLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27OPS/c1-22(27(23-14-6-2-7-15-23)30-26-20-12-5-13-21-26)29(28,24-16-8-3-9-17-24)25-18-10-4-11-19-25/h3-5,8-13,16-21H,1-2,6-7,14-15H2.
What are the key properties of [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene?
[(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene has a molecular weight of 430.55 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene is sourced from PubChem (CID 138984119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).