4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine

C11H22N2O2S — CID 79724714

IUPAC4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine
SMILESCC1(NC2CCC(N)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O2S/c1-11(6-7-16(14,15)8-11)13-10-4-2-9(12)3-5-10/h9-10,13H,2-8,12H2,1H3
InChIKeyMYKZQNRDRXRDNN-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.42
Rot. Bonds2

About 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine

4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine (PubChem CID 79724714) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine
PubChem CID79724714
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine
SMILESCC1(NC2CCC(N)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O2S/c1-11(6-7-16(14,15)8-11)13-10-4-2-9(12)3-5-10/h9-10,13H,2-8,12H2,1H3
InChIKeyMYKZQNRDRXRDNN-UHFFFAOYSA-N
XLogP0.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-3-methyl-1,1-dioxothiolan-3-amine
CID 43679840
N-cycloheptyl-3-methyl-1,1-dioxothiolan-3-amine
CID 43679751
1-ethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)piperidin-4-amine
CID 43679758
1-[4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]piperidin-1-yl]ethanone
CID 43780093
N-(3-methyl-1,1-dioxothiolan-3-yl)oxepan-4-amine
CID 65081523
3-methyl-N-[3-(2-methylpropyl)cyclohexyl]-1,1-dioxothiolan-3-amine
CID 107428106
3-methyl-N-(5-methylthiolan-3-yl)-1,1-dioxothiolan-3-amine
CID 79941618
2-[(4-aminocyclohexyl)-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 79112855
N-(2,3-dimethylcyclohexyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 64762994
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021
N-(2-tert-butylcyclohexyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43679763
3-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119684491

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine (CID 79724714) is 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine is CC1(NC2CCC(N)CC2)CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine?
The InChIKey is MYKZQNRDRXRDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(6-7-16(14,15)8-11)13-10-4-2-9(12)3-5-10/h9-10,13H,2-8,12H2,1H3.
What are the key properties of 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine?
4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine has a molecular weight of 246.38 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79724714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).