N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine

C9H17NO2S — CID 81038822

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCC1CCCS1(=O)=O
InChIInChI=1S/C9H17NO2S/c1-8(2)6-10-7-9-4-3-5-13(9,11)12/h9-10H,1,3-7H2,2H3
InChIKeyMIDCHDJYMWSLDI-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.73
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 81038822) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID81038822
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCC1CCCS1(=O)=O
InChIInChI=1S/C9H17NO2S/c1-8(2)6-10-7-9-4-3-5-13(9,11)12/h9-10H,1,3-7H2,2H3
InChIKeyMIDCHDJYMWSLDI-UHFFFAOYSA-N
XLogP0.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-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-[(4-methylidene-1,1-dioxothiophen-3-yl)methyl]butan-1-amine
CID 13696584
N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine
CID 14284820
N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 60683409
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
N-(2-methylprop-2-enyl)-1,1-dioxothian-4-amine
CID 62331329
2-methyl-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
CID 62331349
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 62331518
3-methyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 62331548
N-(2-methylprop-2-enyl)-1,1-dioxothian-3-amine
CID 63923940
2-methyl-N-(1-methylsulfonylpropan-2-yl)prop-2-en-1-amine
CID 64641476
2-methylidene-N-(2-methylsulfonylethyl)butan-1-amine
CID 66045928
3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine
CID 66046658

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine (CID 81038822) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is MIDCHDJYMWSLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2)6-10-7-9-4-3-5-13(9,11)12/h9-10H,1,3-7H2,2H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 203.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 81038822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).