2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C11H22N2O3S2 — CID 66230925

IUPAC2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC(CCN)SCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S2/c1-9(3-5-12)17-7-11(14)13(2)10-4-6-18(15,16)8-10/h9-10H,3-8,12H2,1-2H3
InChIKeyJHKBOYAAULRNOF-UHFFFAOYSA-N
MW294.44 g/mol
LogP0.10
Rot. Bonds6

About 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 66230925) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID66230925
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC(CCN)SCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S2/c1-9(3-5-12)17-7-11(14)13(2)10-4-6-18(15,16)8-10/h9-10H,3-8,12H2,1-2H3
InChIKeyJHKBOYAAULRNOF-UHFFFAOYSA-N
XLogP0.10
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-(4-aminobutan-2-ylsulfanyl)-N,N-dimethylacetamide
CID 66229987
3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238044
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 80506970
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
3-(1,1-dioxothiolan-3-yl)sulfanylbutan-1-amine
CID 66231196
2-(3,5-dimethylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 63874286
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 114961224

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 66230925) is 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CC(CCN)SCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is JHKBOYAAULRNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-9(3-5-12)17-7-11(14)13(2)10-4-6-18(15,16)8-10/h9-10H,3-8,12H2,1-2H3.
What are the key properties of 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 294.44 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutan-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 66230925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).