1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide

C11H22N2O4S3 — CID 82842037

IUPAC1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCS(=O)(=O)CS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C11H22N2O4S3/c1-19(14,15)9-20(16,17)13-11(10(12)18)7-5-3-2-4-6-8-11/h13H,2-9H2,1H3,(H2,12,18)
InChIKeyIOFKMIFBVITMEF-UHFFFAOYSA-N
MW342.51 g/mol
LogP0.68
Rot. Bonds5

About 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide

1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 82842037) has the molecular formula C11H22N2O4S3 and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID82842037
Molecular FormulaC11H22N2O4S3
Molecular Weight342.51 g/mol
Exact Mass342.07
IUPAC Name1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCS(=O)(=O)CS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C11H22N2O4S3/c1-19(14,15)9-20(16,17)13-11(10(12)18)7-5-3-2-4-6-8-11/h13H,2-9H2,1H3,(H2,12,18)
InChIKeyIOFKMIFBVITMEF-UHFFFAOYSA-N
XLogP0.68
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide (CID 82842037) is 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide is CS(=O)(=O)CS(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is IOFKMIFBVITMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S3/c1-19(14,15)9-20(16,17)13-11(10(12)18)7-5-3-2-4-6-8-11/h13H,2-9H2,1H3,(H2,12,18).
What are the key properties of 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide?
1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 342.51 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 82842037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).