3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid

C12H21NO4S — CID 63911032

IUPAC3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(NC2CCCCC2)CCCS(=O)(=O)C1
InChIInChI=1S/C12H21NO4S/c14-11(15)12(7-4-8-18(16,17)9-12)13-10-5-2-1-3-6-10/h10,13H,1-9H2,(H,14,15)
InChIKeyWMPFWLTWEGPEEK-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.94
Rot. Bonds3

About 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid

3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 63911032) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid
PubChem CID63911032
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid
SMILESO=C(O)C1(NC2CCCCC2)CCCS(=O)(=O)C1
InChIInChI=1S/C12H21NO4S/c14-11(15)12(7-4-8-18(16,17)9-12)13-10-5-2-1-3-6-10/h10,13H,1-9H2,(H,14,15)
InChIKeyWMPFWLTWEGPEEK-UHFFFAOYSA-N
XLogP0.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid (CID 63911032) is 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid is O=C(O)C1(NC2CCCCC2)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is WMPFWLTWEGPEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-11(15)12(7-4-8-18(16,17)9-12)13-10-5-2-1-3-6-10/h10,13H,1-9H2,(H,14,15).
What are the key properties of 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid?
3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 63911032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).