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

C13H25NO2S — CID 105004857

IUPAC1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CCCCS1(=O)=O
InChIInChI=1S/C13H25NO2S/c1-4-8-14-12(10-11(2)3)13-7-5-6-9-17(13,15)16/h10,12-14H,4-9H2,1-3H3
InChIKeyOZADYCLEBXQKNJ-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.29
Rot. Bonds5

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

1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 105004857) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID105004857
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CCCCS1(=O)=O
InChIInChI=1S/C13H25NO2S/c1-4-8-14-12(10-11(2)3)13-7-5-6-9-17(13,15)16/h10,12-14H,4-9H2,1-3H3
InChIKeyOZADYCLEBXQKNJ-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-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

1-cyclopropyl-3-methyl-N-propylbut-2-en-1-amine
CID 79189738
1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine
CID 105004617
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512
1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820861
1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
CID 105037491
N-[cyclohexyl-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 114981214
1-(3-ethylcyclohexyl)-3-methyl-N-propylbut-2-en-1-amine
CID 79177299
N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 113422005
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
1-(1,1-dioxothian-2-yl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 115857152
3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine
CID 115387324
1-(1,1-dioxothian-2-yl)-2-methylbutan-1-ol
CID 115823354

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine (CID 105004857) is 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is OZADYCLEBXQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-8-14-12(10-11(2)3)13-7-5-6-9-17(13,15)16/h10,12-14H,4-9H2,1-3H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 105004857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).