1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide

C13H26N2O3S2 — CID 63245658

IUPAC1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCCOCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H26N2O3S2/c1-2-18-10-11-20(16,17)15-13(12(14)19)8-6-4-3-5-7-9-13/h15H,2-11H2,1H3,(H2,14,19)
InChIKeyUYERGKKIXFPBIA-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.71
Rot. Bonds7

About 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide

1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 63245658) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID63245658
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC Name1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCCOCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H26N2O3S2/c1-2-18-10-11-20(16,17)15-13(12(14)19)8-6-4-3-5-7-9-13/h15H,2-11H2,1H3,(H2,14,19)
InChIKeyUYERGKKIXFPBIA-UHFFFAOYSA-N
XLogP1.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide (CID 63245658) is 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide is CCOCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is UYERGKKIXFPBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-2-18-10-11-20(16,17)15-13(12(14)19)8-6-4-3-5-7-9-13/h15H,2-11H2,1H3,(H2,14,19).
What are the key properties of 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide?
1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 322.50 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 63245658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).