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

C9H20N2O2S — CID 3131597

IUPACN-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C9H20N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h9-10H,3-8H2,1-2H3
InChIKeyUBHGENRARYNHMB-UHFFFAOYSA-N
MW220.34 g/mol
LogP-0.29
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3131597) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID3131597
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C9H20N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h9-10H,3-8H2,1-2H3
InChIKeyUBHGENRARYNHMB-UHFFFAOYSA-N
XLogP-0.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 5-0.29
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'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine (CID 3131597) is N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is UBHGENRARYNHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h9-10H,3-8H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 220.34 g/mol, XLogP of -0.29, 5 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'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3131597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).