N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine

C12H24N2OS — CID 62561876

IUPACN'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine
SMILESCN(CCNCC1CCOC1)C1CCSC1
InChIInChI=1S/C12H24N2OS/c1-14(12-3-7-16-10-12)5-4-13-8-11-2-6-15-9-11/h11-13H,2-10H2,1H3
InChIKeyWZVRUNYAHWNBEN-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.05
Rot. Bonds6

About N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine

N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine (PubChem CID 62561876) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine
PubChem CID62561876
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC NameN'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine
SMILESCN(CCNCC1CCOC1)C1CCSC1
InChIInChI=1S/C12H24N2OS/c1-14(12-3-7-16-10-12)5-4-13-8-11-2-6-15-9-11/h11-13H,2-10H2,1H3
InChIKeyWZVRUNYAHWNBEN-UHFFFAOYSA-N
XLogP1.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine (CID 62561876) is N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine is CN(CCNCC1CCOC1)C1CCSC1.
What is the InChIKey of N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine?
The InChIKey is WZVRUNYAHWNBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-14(12-3-7-16-10-12)5-4-13-8-11-2-6-15-9-11/h11-13H,2-10H2,1H3.
What are the key properties of N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine?
N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine has a molecular weight of 244.40 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(oxolan-3-ylmethyl)-N'-(thiolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 62561876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).