N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine

C11H24N2O2S — CID 649823

IUPACN-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H24N2O2S/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11/h11-12H,3-10H2,1-2H3
InChIKeySPLKEQUSHJHMGF-UHFFFAOYSA-N
MW248.39 g/mol
LogP0.50
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine

N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine (PubChem CID 649823) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine
PubChem CID649823
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H24N2O2S/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11/h11-12H,3-10H2,1-2H3
InChIKeySPLKEQUSHJHMGF-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.50
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-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine (CID 649823) is N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine?
The InChIKey is SPLKEQUSHJHMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11/h11-12H,3-10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine?
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine has a molecular weight of 248.39 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 649823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).