3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid

C11H20O2S3 — CID 86196503

IUPAC3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid
SMILESCC1(C(=O)O)CSCCCSCCCSC1
InChIInChI=1S/C11H20O2S3/c1-11(10(12)13)8-15-6-2-4-14-5-3-7-16-9-11/h2-9H2,1H3,(H,12,13)
InChIKeyQPWQGYWTEUVMPG-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.07
Rot. Bonds1

About 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid

3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid (PubChem CID 86196503) has the molecular formula C11H20O2S3 and a molecular weight of 280.48 g/mol. Its IUPAC name is 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid
PubChem CID86196503
Molecular FormulaC11H20O2S3
Molecular Weight280.48 g/mol
Exact Mass280.06
IUPAC Name3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid
SMILESCC1(C(=O)O)CSCCCSCCCSC1
InChIInChI=1S/C11H20O2S3/c1-11(10(12)13)8-15-6-2-4-14-5-3-7-16-9-11/h2-9H2,1H3,(H,12,13)
InChIKeyQPWQGYWTEUVMPG-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid?
The IUPAC name of 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid (CID 86196503) is 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid?
The canonical SMILES for 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid is CC1(C(=O)O)CSCCCSCCCSC1.
What is the InChIKey of 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid?
The InChIKey is QPWQGYWTEUVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S3/c1-11(10(12)13)8-15-6-2-4-14-5-3-7-16-9-11/h2-9H2,1H3,(H,12,13).
What are the key properties of 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid?
3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid has a molecular weight of 280.48 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid is sourced from PubChem (CID 86196503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).