(2,6-diphenylthian-4-yl) dodecanoate

C29H40O2S — CID 19877235

IUPAC(2,6-diphenylthian-4-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(c2ccccc2)SC(c2ccccc2)C1
InChIInChI=1S/C29H40O2S/c1-2-3-4-5-6-7-8-9-16-21-29(30)31-26-22-27(24-17-12-10-13-18-24)32-28(23-26)25-19-14-11-15-20-25/h10-15,17-20,26-28H,2-9,16,21-23H2,1H3
InChIKeyGKKQHSFSSHTWQT-UHFFFAOYSA-N
MW452.70 g/mol
LogP8.83
Rot. Bonds13

About (2,6-diphenylthian-4-yl) dodecanoate

(2,6-diphenylthian-4-yl) dodecanoate (PubChem CID 19877235) has the molecular formula C29H40O2S and a molecular weight of 452.70 g/mol. Its IUPAC name is (2,6-diphenylthian-4-yl) dodecanoate.

Molecular Properties

Compound Name(2,6-diphenylthian-4-yl) dodecanoate
PubChem CID19877235
Molecular FormulaC29H40O2S
Molecular Weight452.70 g/mol
Exact Mass452.27
IUPAC Name(2,6-diphenylthian-4-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(c2ccccc2)SC(c2ccccc2)C1
InChIInChI=1S/C29H40O2S/c1-2-3-4-5-6-7-8-9-16-21-29(30)31-26-22-27(24-17-12-10-13-18-24)32-28(23-26)25-19-14-11-15-20-25/h10-15,17-20,26-28H,2-9,16,21-23H2,1H3
InChIKeyGKKQHSFSSHTWQT-UHFFFAOYSA-N
XLogP8.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-diphenylthian-4-yl) dodecanoate?
The IUPAC name of (2,6-diphenylthian-4-yl) dodecanoate (CID 19877235) is (2,6-diphenylthian-4-yl) dodecanoate.
What is the SMILES notation for (2,6-diphenylthian-4-yl) dodecanoate?
The canonical SMILES for (2,6-diphenylthian-4-yl) dodecanoate is CCCCCCCCCCCC(=O)OC1CC(c2ccccc2)SC(c2ccccc2)C1.
What is the InChIKey of (2,6-diphenylthian-4-yl) dodecanoate?
The InChIKey is GKKQHSFSSHTWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2S/c1-2-3-4-5-6-7-8-9-16-21-29(30)31-26-22-27(24-17-12-10-13-18-24)32-28(23-26)25-19-14-11-15-20-25/h10-15,17-20,26-28H,2-9,16,21-23H2,1H3.
What are the key properties of (2,6-diphenylthian-4-yl) dodecanoate?
(2,6-diphenylthian-4-yl) dodecanoate has a molecular weight of 452.70 g/mol, XLogP of 8.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diphenylthian-4-yl) dodecanoate is sourced from PubChem (CID 19877235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).