3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine

C11H22N2O3S — CID 55227971

IUPAC3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine
SMILESCN(CC1CCCOC1)C1CS(=O)(=O)CC1N
InChIInChI=1S/C11H22N2O3S/c1-13(5-9-3-2-4-16-6-9)11-8-17(14,15)7-10(11)12/h9-11H,2-8,12H2,1H3
InChIKeyIMKHOIBBISCOJK-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.53
Rot. Bonds3

About 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine

3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine (PubChem CID 55227971) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine
PubChem CID55227971
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine
SMILESCN(CC1CCCOC1)C1CS(=O)(=O)CC1N
InChIInChI=1S/C11H22N2O3S/c1-13(5-9-3-2-4-16-6-9)11-8-17(14,15)7-10(11)12/h9-11H,2-8,12H2,1H3
InChIKeyIMKHOIBBISCOJK-UHFFFAOYSA-N
XLogP-0.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine?
The IUPAC name of 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine (CID 55227971) is 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine?
The canonical SMILES for 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine is CN(CC1CCCOC1)C1CS(=O)(=O)CC1N.
What is the InChIKey of 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine?
The InChIKey is IMKHOIBBISCOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-13(5-9-3-2-4-16-6-9)11-8-17(14,15)7-10(11)12/h9-11H,2-8,12H2,1H3.
What are the key properties of 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine?
3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine has a molecular weight of 262.37 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(oxan-3-ylmethyl)-1,1-dioxothiolane-3,4-diamine is sourced from PubChem (CID 55227971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).