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

C21H40O2S — CID 19877255

IUPAC(2,2,6,6-tetramethylthian-4-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(C)(C)SC(C)(C)C1
InChIInChI=1S/C21H40O2S/c1-6-7-8-9-10-11-12-13-14-15-19(22)23-18-16-20(2,3)24-21(4,5)17-18/h18H,6-17H2,1-5H3
InChIKeyUOZHTILBMDHQFM-UHFFFAOYSA-N
MW356.62 g/mol
LogP6.90
Rot. Bonds11

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

(2,2,6,6-tetramethylthian-4-yl) dodecanoate (PubChem CID 19877255) has the molecular formula C21H40O2S and a molecular weight of 356.62 g/mol. Its IUPAC name is (2,2,6,6-tetramethylthian-4-yl) dodecanoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylthian-4-yl) dodecanoate
PubChem CID19877255
Molecular FormulaC21H40O2S
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name(2,2,6,6-tetramethylthian-4-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1CC(C)(C)SC(C)(C)C1
InChIInChI=1S/C21H40O2S/c1-6-7-8-9-10-11-12-13-14-15-19(22)23-18-16-20(2,3)24-21(4,5)17-18/h18H,6-17H2,1-5H3
InChIKeyUOZHTILBMDHQFM-UHFFFAOYSA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.90
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 (2,2,6,6-tetramethylthian-4-yl) dodecanoate?
The IUPAC name of (2,2,6,6-tetramethylthian-4-yl) dodecanoate (CID 19877255) is (2,2,6,6-tetramethylthian-4-yl) dodecanoate.
What is the SMILES notation for (2,2,6,6-tetramethylthian-4-yl) dodecanoate?
The canonical SMILES for (2,2,6,6-tetramethylthian-4-yl) dodecanoate is CCCCCCCCCCCC(=O)OC1CC(C)(C)SC(C)(C)C1.
What is the InChIKey of (2,2,6,6-tetramethylthian-4-yl) dodecanoate?
The InChIKey is UOZHTILBMDHQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2S/c1-6-7-8-9-10-11-12-13-14-15-19(22)23-18-16-20(2,3)24-21(4,5)17-18/h18H,6-17H2,1-5H3.
What are the key properties of (2,2,6,6-tetramethylthian-4-yl) dodecanoate?
(2,2,6,6-tetramethylthian-4-yl) dodecanoate has a molecular weight of 356.62 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylthian-4-yl) dodecanoate is sourced from PubChem (CID 19877255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).