[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene

C21H23O3PS2 — CID 18736950

IUPAC[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
SMILESC=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)CC(OS)CC1OS
InChIInChI=1S/C21H23O3PS2/c1-16-17(14-18(23-26)15-21(16)24-27)12-13-25(22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,18,21,26-27H,1,13-15H2/b17-12-
InChIKeyLOIUBIGAQQAWCX-ATVHPVEESA-N
MW418.52 g/mol
LogP4.74
Rot. Bonds6

About [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene

[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene (PubChem CID 18736950) has the molecular formula C21H23O3PS2 and a molecular weight of 418.52 g/mol. Its IUPAC name is [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene.

Molecular Properties

Compound Name[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
PubChem CID18736950
Molecular FormulaC21H23O3PS2
Molecular Weight418.52 g/mol
Exact Mass418.08
IUPAC Name[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene
SMILESC=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)CC(OS)CC1OS
InChIInChI=1S/C21H23O3PS2/c1-16-17(14-18(23-26)15-21(16)24-27)12-13-25(22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,18,21,26-27H,1,13-15H2/b17-12-
InChIKeyLOIUBIGAQQAWCX-ATVHPVEESA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene?
The IUPAC name of [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene (CID 18736950) is [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene.
What is the SMILES notation for [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene?
The canonical SMILES for [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene is C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)CC(OS)CC1OS.
What is the InChIKey of [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene?
The InChIKey is LOIUBIGAQQAWCX-ATVHPVEESA-N. The full InChI is InChI=1S/C21H23O3PS2/c1-16-17(14-18(23-26)15-21(16)24-27)12-13-25(22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-12,18,21,26-27H,1,13-15H2/b17-12-.
What are the key properties of [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene?
[[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene has a molecular weight of 418.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z)-2-[2-methylidene-3,5-bis(sulfanyloxy)cyclohexylidene]ethyl]-phenylphosphoryl]benzene is sourced from PubChem (CID 18736950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).