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

C25H48O2S — CID 20778476

IUPAC(2,2,6,6-tetramethylthian-4-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)SC(C)(C)C1
InChIInChI=1S/C25H48O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22-20-24(2,3)28-25(4,5)21-22/h22H,6-21H2,1-5H3
InChIKeyGYUSOVYIUXEJJB-UHFFFAOYSA-N
MW412.72 g/mol
LogP8.46
Rot. Bonds15

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

(2,2,6,6-tetramethylthian-4-yl) hexadecanoate (PubChem CID 20778476) has the molecular formula C25H48O2S and a molecular weight of 412.72 g/mol. Its IUPAC name is (2,2,6,6-tetramethylthian-4-yl) hexadecanoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylthian-4-yl) hexadecanoate
PubChem CID20778476
Molecular FormulaC25H48O2S
Molecular Weight412.72 g/mol
Exact Mass412.34
IUPAC Name(2,2,6,6-tetramethylthian-4-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)SC(C)(C)C1
InChIInChI=1S/C25H48O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22-20-24(2,3)28-25(4,5)21-22/h22H,6-21H2,1-5H3
InChIKeyGYUSOVYIUXEJJB-UHFFFAOYSA-N
XLogP8.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 58.46
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) hexadecanoate?
The IUPAC name of (2,2,6,6-tetramethylthian-4-yl) hexadecanoate (CID 20778476) is (2,2,6,6-tetramethylthian-4-yl) hexadecanoate.
What is the SMILES notation for (2,2,6,6-tetramethylthian-4-yl) hexadecanoate?
The canonical SMILES for (2,2,6,6-tetramethylthian-4-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)SC(C)(C)C1.
What is the InChIKey of (2,2,6,6-tetramethylthian-4-yl) hexadecanoate?
The InChIKey is GYUSOVYIUXEJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22-20-24(2,3)28-25(4,5)21-22/h22H,6-21H2,1-5H3.
What are the key properties of (2,2,6,6-tetramethylthian-4-yl) hexadecanoate?
(2,2,6,6-tetramethylthian-4-yl) hexadecanoate has a molecular weight of 412.72 g/mol, XLogP of 8.46, 15 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) hexadecanoate is sourced from PubChem (CID 20778476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).