1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine

C10H19NO2S — CID 105004617

IUPAC1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)C1CCCCS1(=O)=O
InChIInChI=1S/C10H19NO2S/c1-8(2)7-9(11)10-5-3-4-6-14(10,12)13/h7,9-10H,3-6,11H2,1-2H3
InChIKeyOSEAAJRBVPHDSS-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.25
Rot. Bonds2

About 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine

1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine (PubChem CID 105004617) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine
PubChem CID105004617
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)C1CCCCS1(=O)=O
InChIInChI=1S/C10H19NO2S/c1-8(2)7-9(11)10-5-3-4-6-14(10,12)13/h7,9-10H,3-6,11H2,1-2H3
InChIKeyOSEAAJRBVPHDSS-UHFFFAOYSA-N
XLogP1.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 105004857
(1R)-1-[(2R)-1,1-dioxothiolan-2-yl]-2-methylpropan-1-amine
CID 70671980
1-(1,1-dioxothian-2-yl)-2-methylbutan-1-ol
CID 115823354
2-cyclobutyl-1-(1,1-dioxothian-2-yl)ethanol
CID 115802354
3-methyl-1-(2-methylcyclohexyl)but-2-en-1-amine
CID 131181781
1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol
CID 130171214
3-methyl-1-(oxan-2-yl)but-2-en-1-amine
CID 105004859
N-[cyclohexyl-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 114981214
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-2-en-1-amine
CID 105004863
(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
CID 104521196
(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
CID 104521153
(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine
CID 115859778

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine (CID 105004617) is 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine is CC(C)=CC(N)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine?
The InChIKey is OSEAAJRBVPHDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)7-9(11)10-5-3-4-6-14(10,12)13/h7,9-10H,3-6,11H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine?
1-(1,1-dioxothian-2-yl)-3-methylbut-2-en-1-amine has a molecular weight of 217.33 g/mol, XLogP of 1.25, 2 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-methylbut-2-en-1-amine is sourced from PubChem (CID 105004617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).