N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine

C13H26N2O3S — CID 55225873

IUPACN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
SMILESCN(CCNC1CCS(=O)(=O)C1)CC1CCCOC1
InChIInChI=1S/C13H26N2O3S/c1-15(9-12-3-2-7-18-10-12)6-5-14-13-4-8-19(16,17)11-13/h12-14H,2-11H2,1H3
InChIKeyNNKAGZNZBYPAEA-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.12
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine (PubChem CID 55225873) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
PubChem CID55225873
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
SMILESCN(CCNC1CCS(=O)(=O)C1)CC1CCCOC1
InChIInChI=1S/C13H26N2O3S/c1-15(9-12-3-2-7-18-10-12)6-5-14-13-4-8-19(16,17)11-13/h12-14H,2-11H2,1H3
InChIKeyNNKAGZNZBYPAEA-UHFFFAOYSA-N
XLogP0.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-methyl-N-(oxan-3-ylmethyl)ethanamine
CID 80521218
N-ethyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63727001
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 63682211
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylethane-1,2-diamine
CID 63726664
N-butyl-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 63708148
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62554573
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylbutane-1,4-diamine
CID 63705816
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 62558264
N'-methyl-N-(oxan-4-yl)-N'-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 55227027
N-cyclohexyl-N'-methyl-N'-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63707526
N-methyl-1-[5-[[methyl(oxan-3-ylmethyl)amino]methyl]oxolan-2-yl]methanamine
CID 63707990

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine (CID 55225873) is N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine is CN(CCNC1CCS(=O)(=O)C1)CC1CCCOC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is NNKAGZNZBYPAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-15(9-12-3-2-7-18-10-12)6-5-14-13-4-8-19(16,17)11-13/h12-14H,2-11H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 290.43 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 55225873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).