N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine

C10H19NO2S — CID 103522759

IUPACN-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine
SMILESCC(C)=CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-9(2)5-6-11-10-4-3-7-14(12,13)8-10/h5,10-11H,3-4,6-8H2,1-2H3
InChIKeyUCOUATXOYYQUMU-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.12
Rot. Bonds3

About N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine

N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine (PubChem CID 103522759) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine
PubChem CID103522759
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine
SMILESCC(C)=CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-9(2)5-6-11-10-4-3-7-14(12,13)8-10/h5,10-11H,3-4,6-8H2,1-2H3
InChIKeyUCOUATXOYYQUMU-UHFFFAOYSA-N
XLogP1.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-methylbut-2-enyl)-1,1-dioxothian-3-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

N-methyl-3-methylidene-1-methylsulfonylpentan-2-amine
CID 59035145
N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine
CID 14284820
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782154
(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782156
1,1-dioxo-N-prop-2-enylthian-4-amine
CID 43511414
N-(1,1-dioxothiolan-3-yl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43757096
N-(1,1-dioxothian-4-yl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43778653
1-(3-methylbut-2-enyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)piperidin-4-amine
CID 43780168
(1,5-dimethyl-4-hexen-1-yl)[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]amine
CID 45930852
1-(3-methylbut-2-enyl)-N-(3-methylsulfonylpropyl)piperidin-4-amine
CID 54905276
1-(3-methylbut-2-enyl)-N-(2-methylsulfonylethyl)piperidin-4-amine
CID 54932267
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 61058016

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine (CID 103522759) is N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine is CC(C)=CCNC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine?
The InChIKey is UCOUATXOYYQUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2)5-6-11-10-4-3-7-14(12,13)8-10/h5,10-11H,3-4,6-8H2,1-2H3.
What are the key properties of N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine?
N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine has a molecular weight of 217.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 103522759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).