2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione

C26H30O2S — CID 71375283

IUPAC2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(C=CCCCCCCCCCCS)ccc21
InChIInChI=1S/C26H30O2S/c27-25-21-14-10-11-15-22(21)26(28)24-19-20(16-17-23(24)25)13-9-7-5-3-1-2-4-6-8-12-18-29/h9-11,13-17,19,29H,1-8,12,18H2
InChIKeyMEZUFUZSACFQDN-UHFFFAOYSA-N
MW406.59 g/mol
LogP6.92
Rot. Bonds11

About 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione

2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione (PubChem CID 71375283) has the molecular formula C26H30O2S and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione
PubChem CID71375283
Molecular FormulaC26H30O2S
Molecular Weight406.59 g/mol
Exact Mass406.20
IUPAC Name2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(C=CCCCCCCCCCCS)ccc21
InChIInChI=1S/C26H30O2S/c27-25-21-14-10-11-15-22(21)26(28)24-19-20(16-17-23(24)25)13-9-7-5-3-1-2-4-6-8-12-18-29/h9-11,13-17,19,29H,1-8,12,18H2
InChIKeyMEZUFUZSACFQDN-UHFFFAOYSA-N
XLogP6.92
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione?
The IUPAC name of 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione (CID 71375283) is 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione.
What is the SMILES notation for 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione?
The canonical SMILES for 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(C=CCCCCCCCCCCS)ccc21.
What is the InChIKey of 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione?
The InChIKey is MEZUFUZSACFQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2S/c27-25-21-14-10-11-15-22(21)26(28)24-19-20(16-17-23(24)25)13-9-7-5-3-1-2-4-6-8-12-18-29/h9-11,13-17,19,29H,1-8,12,18H2.
What are the key properties of 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione?
2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione has a molecular weight of 406.59 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-sulfanyldodec-1-enyl)anthracene-9,10-dione is sourced from PubChem (CID 71375283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).