1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide

C12H24N2O3S2 — CID 55014118

IUPAC1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCOCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H24N2O3S2/c1-17-9-10-19(15,16)14-12(11(13)18)7-5-3-2-4-6-8-12/h14H,2-10H2,1H3,(H2,13,18)
InChIKeyBRBBODUJADPWIZ-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.32
Rot. Bonds6

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

1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 55014118) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID55014118
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCOCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H24N2O3S2/c1-17-9-10-19(15,16)14-12(11(13)18)7-5-3-2-4-6-8-12/h14H,2-10H2,1H3,(H2,13,18)
InChIKeyBRBBODUJADPWIZ-UHFFFAOYSA-N
XLogP1.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide (CID 55014118) is 1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide is COCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is BRBBODUJADPWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-17-9-10-19(15,16)14-12(11(13)18)7-5-3-2-4-6-8-12/h14H,2-10H2,1H3,(H2,13,18).
What are the key properties of 1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide?
1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 308.47 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 55014118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).