(2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one

C22H14OS2 — CID 20707393

IUPAC(2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one
SMILESO=C1/C(=C2/SC=C(c3ccccc3)S2)Cc2ccc3ccccc3c21
InChIInChI=1S/C22H14OS2/c23-21-18(22-24-13-19(25-22)15-7-2-1-3-8-15)12-16-11-10-14-6-4-5-9-17(14)20(16)21/h1-11,13H,12H2/b22-18-
InChIKeyHJFCCQMYAOPTOC-PYCFMQQDSA-N
MW358.49 g/mol
LogP6.27
Rot. Bonds1

About (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one

(2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one (PubChem CID 20707393) has the molecular formula C22H14OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one
PubChem CID20707393
Molecular FormulaC22H14OS2
Molecular Weight358.49 g/mol
Exact Mass358.05
IUPAC Name(2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one
SMILESO=C1/C(=C2/SC=C(c3ccccc3)S2)Cc2ccc3ccccc3c21
InChIInChI=1S/C22H14OS2/c23-21-18(22-24-13-19(25-22)15-7-2-1-3-8-15)12-16-11-10-14-6-4-5-9-17(14)20(16)21/h1-11,13H,12H2/b22-18-
InChIKeyHJFCCQMYAOPTOC-PYCFMQQDSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one?
The IUPAC name of (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one (CID 20707393) is (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one.
What is the SMILES notation for (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one?
The canonical SMILES for (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one is O=C1/C(=C2/SC=C(c3ccccc3)S2)Cc2ccc3ccccc3c21.
What is the InChIKey of (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one?
The InChIKey is HJFCCQMYAOPTOC-PYCFMQQDSA-N. The full InChI is InChI=1S/C22H14OS2/c23-21-18(22-24-13-19(25-22)15-7-2-1-3-8-15)12-16-11-10-14-6-4-5-9-17(14)20(16)21/h1-11,13H,12H2/b22-18-.
What are the key properties of (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one?
(2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one has a molecular weight of 358.49 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-phenyl-1,3-dithiol-2-ylidene)-3H-cyclopenta[a]naphthalen-1-one is sourced from PubChem (CID 20707393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).