1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide

C10H18F2N2O2S2 — CID 61123579

IUPAC1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C(F)F)CCCCCCC1
InChIInChI=1S/C10H18F2N2O2S2/c11-9(12)18(15,16)14-10(8(13)17)6-4-2-1-3-5-7-10/h9,14H,1-7H2,(H2,13,17)
InChIKeyJLFOAGGXLHDPKI-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.90
Rot. Bonds4

About 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide

1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 61123579) has the molecular formula C10H18F2N2O2S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID61123579
Molecular FormulaC10H18F2N2O2S2
Molecular Weight300.40 g/mol
Exact Mass300.08
IUPAC Name1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C(F)F)CCCCCCC1
InChIInChI=1S/C10H18F2N2O2S2/c11-9(12)18(15,16)14-10(8(13)17)6-4-2-1-3-5-7-10/h9,14H,1-7H2,(H2,13,17)
InChIKeyJLFOAGGXLHDPKI-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)cyclooctyl]-1,1-difluoromethanesulfonamide
CID 28940620
1-(Difluoromethylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122077
1-(Difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61125069
1-(Difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
CID 61125071
1-(4,4,4-Trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide
CID 83047649
N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83047749
1-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83058633
1-(2,2,2-Trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808193
1-(Tert-butylsulfonylamino)cyclooctane-1-carbothioamide
CID 55234016
1-(Cyclohexylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123572
1-(Propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123575
1-(Ethylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123577

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide (CID 61123579) is 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)C(F)F)CCCCCCC1.
What is the InChIKey of 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is JLFOAGGXLHDPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2S2/c11-9(12)18(15,16)14-10(8(13)17)6-4-2-1-3-5-7-10/h9,14H,1-7H2,(H2,13,17).
What are the key properties of 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide?
1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 300.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).