2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C13H21NO5S — CID 104517669

IUPAC2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H21NO5S/c15-12(11-7-3-4-8-20(11,18)19)14-10-6-2-1-5-9(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)
InChIKeyUMQIHCQLBQNWKK-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.71
Rot. Bonds3

About 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid

2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 104517669) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID104517669
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H21NO5S/c15-12(11-7-3-4-8-20(11,18)19)14-10-6-2-1-5-9(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)
InChIKeyUMQIHCQLBQNWKK-UHFFFAOYSA-N
XLogP0.71
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-(2-chlorocyclohexyl)-1,1-dioxothiane-2-carboxamide
CID 113422495
2-(cyclopentanecarbonylamino)cyclopentane-1-carboxylic acid
CID 64814347
trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124780718
2-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175594
2-[(2-aminocyclohexanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 64851846
2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64816516
trans-(1R,2R)-2-(cyclopent-3-ene-1-carbonylamino)cycloheptane-1-carboxylic acid
CID 97161395
2-[(2,2-dimethylcyclohexanecarbonyl)amino]cycloheptane-1-carboxylic acid
CID 107175737
cis-(1S,2R)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 66806131
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-dioxothiane-2-carboxamide
CID 104517902
N-(2-amino-1-cyclopentylethyl)-1,1-dioxothiane-2-carboxamide
CID 106737660
2-[(2-methylpiperidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 106740331

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 104517669) is 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is UMQIHCQLBQNWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c15-12(11-7-3-4-8-20(11,18)19)14-10-6-2-1-5-9(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104517669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).