1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide

C13H26N2O2S2 — CID 55234016

IUPAC1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCC(C)(C)S(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H26N2O2S2/c1-12(2,3)19(16,17)15-13(11(14)18)9-7-5-4-6-8-10-13/h15H,4-10H2,1-3H3,(H2,14,18)
InChIKeyZWSVNVOVEBDKLR-UHFFFAOYSA-N
MW306.50 g/mol
LogP2.47
Rot. Bonds3

About 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide

1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 55234016) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID55234016
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCC(C)(C)S(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H26N2O2S2/c1-12(2,3)19(16,17)15-13(11(14)18)9-7-5-4-6-8-10-13/h15H,4-10H2,1-3H3,(H2,14,18)
InChIKeyZWSVNVOVEBDKLR-UHFFFAOYSA-N
XLogP2.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide (CID 55234016) is 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide is CC(C)(C)S(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is ZWSVNVOVEBDKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-12(2,3)19(16,17)15-13(11(14)18)9-7-5-4-6-8-10-13/h15H,4-10H2,1-3H3,(H2,14,18).
What are the key properties of 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide?
1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 306.50 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 55234016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).