2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine

C11H24N2O2S — CID 81079908

IUPAC2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine
SMILESCCC(CN)CCNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H24N2O2S/c1-3-10(8-12)4-6-13-11(2)5-7-16(14,15)9-11/h10,13H,3-9,12H2,1-2H3
InChIKeyXHMNKUCBWWNPQT-UHFFFAOYSA-N
MW248.39 g/mol
LogP0.53
Rot. Bonds6

About 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine

2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine (PubChem CID 81079908) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine.

Molecular Properties

Compound Name2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine
PubChem CID81079908
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine
SMILESCCC(CN)CCNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H24N2O2S/c1-3-10(8-12)4-6-13-11(2)5-7-16(14,15)9-11/h10,13H,3-9,12H2,1-2H3
InChIKeyXHMNKUCBWWNPQT-UHFFFAOYSA-N
XLogP0.53
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103
3-methyl-N-(2-methylbutyl)-1,1-dioxothiolan-3-amine
CID 43679704
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
CID 60720124
N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 104501609
3-methyl-1,1-dioxo-N-(2-propan-2-yloxyethyl)thiolan-3-amine
CID 60720123
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021
2-amino-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]propanamide
CID 103245063
N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
CID 107006740
N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103608632
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-propan-2-ylacetamide
CID 60720147
N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115341991

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine?
The IUPAC name of 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine (CID 81079908) is 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine.
What is the SMILES notation for 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine?
The canonical SMILES for 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine is CCC(CN)CCNC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine?
The InChIKey is XHMNKUCBWWNPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-3-10(8-12)4-6-13-11(2)5-7-16(14,15)9-11/h10,13H,3-9,12H2,1-2H3.
What are the key properties of 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine?
2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine has a molecular weight of 248.39 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine is sourced from PubChem (CID 81079908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).