N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine

C9H18N2O2S — CID 77110448

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine
SMILESCN(CC=CCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h2-3,9H,4-8,10H2,1H3
InChIKeyUYIIIOMPKSMOIP-UHFFFAOYSA-N
MW218.32 g/mol
LogP-0.38
Rot. Bonds4

About N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine

N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine (PubChem CID 77110448) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine
PubChem CID77110448
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine
SMILESCN(CC=CCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h2-3,9H,4-8,10H2,1H3
InChIKeyUYIIIOMPKSMOIP-UHFFFAOYSA-N
XLogP-0.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103069493
N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine
CID 62256858
N'-(1,1-dioxothiolan-3-yl)-2-ethyl-N'-methylbutane-1,4-diamine
CID 81080824
N'-methyl-N'-(3-methylcyclohexyl)but-2-ene-1,4-diamine
CID 77110311
N-[(2-aminocyclohexyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55093827
N-(1,1-dioxothiolan-3-yl)-N-methylnitrous amide
CID 25810
N-[2-[1-(aminomethyl)cyclobutyl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81168346
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63783247
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
(4-ethyl-1,1-dioxothian-3-yl)methanamine
CID 84772118
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine (CID 77110448) is N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine is CN(CC=CCN)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine?
The InChIKey is UYIIIOMPKSMOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h2-3,9H,4-8,10H2,1H3.
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine?
N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine has a molecular weight of 218.32 g/mol, XLogP of -0.38, 4 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'-methylbut-2-ene-1,4-diamine is sourced from PubChem (CID 77110448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).