1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide

C14H26N2O3S2 — CID 62047900

IUPAC1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCOCC2)CCCCCCC1
InChIInChI=1S/C14H26N2O3S2/c15-13(20)14(8-4-2-1-3-5-9-14)16-21(17,18)12-6-10-19-11-7-12/h12,16H,1-11H2,(H2,15,20)
InChIKeyLGFRQARPIDJNGW-UHFFFAOYSA-N
MW334.51 g/mol
LogP1.85
Rot. Bonds4

About 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide

1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 62047900) has the molecular formula C14H26N2O3S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID62047900
Molecular FormulaC14H26N2O3S2
Molecular Weight334.51 g/mol
Exact Mass334.14
IUPAC Name1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCOCC2)CCCCCCC1
InChIInChI=1S/C14H26N2O3S2/c15-13(20)14(8-4-2-1-3-5-9-14)16-21(17,18)12-6-10-19-11-7-12/h12,16H,1-11H2,(H2,15,20)
InChIKeyLGFRQARPIDJNGW-UHFFFAOYSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 51.85
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-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide (CID 62047900) is 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)C2CCOCC2)CCCCCCC1.
What is the InChIKey of 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is LGFRQARPIDJNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S2/c15-13(20)14(8-4-2-1-3-5-9-14)16-21(17,18)12-6-10-19-11-7-12/h12,16H,1-11H2,(H2,15,20).
What are the key properties of 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide?
1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 334.51 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 62047900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).