1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine

C12H23NO2S — CID 105163585

IUPAC1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CC1CCS(=O)(=O)C1)NCCC
InChIInChI=1S/C12H23NO2S/c1-4-6-13-12(10(2)3)8-11-5-7-16(14,15)9-11/h11-13H,2,4-9H2,1,3H3
InChIKeyQMVFEIFKVOSXBV-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.76
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine

1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine (PubChem CID 105163585) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
PubChem CID105163585
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CC1CCS(=O)(=O)C1)NCCC
InChIInChI=1S/C12H23NO2S/c1-4-6-13-12(10(2)3)8-11-5-7-16(14,15)9-11/h11-13H,2,4-9H2,1,3H3
InChIKeyQMVFEIFKVOSXBV-UHFFFAOYSA-N
XLogP1.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
CID 105110471
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 105174291
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
1-(1,3-dioxolan-2-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 103546934
N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine
CID 105158380
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
CID 105138148
N-[1-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105150770
N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105143646
N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 107130330

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine (CID 105163585) is 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine is C=C(C)C(CC1CCS(=O)(=O)C1)NCCC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine?
The InChIKey is QMVFEIFKVOSXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-6-13-12(10(2)3)8-11-5-7-16(14,15)9-11/h11-13H,2,4-9H2,1,3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine?
1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine has a molecular weight of 245.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 105163585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).