1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine

C10H19NO2S — CID 105162968

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine
SMILESC=C(C)CC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-8(2)5-10(11)6-9-3-4-14(12,13)7-9/h9-10H,1,3-7,11H2,2H3
InChIKeyAZXHHDZVTSIDCQ-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.10
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine

1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine (PubChem CID 105162968) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine
PubChem CID105162968
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine
SMILESC=C(C)CC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-8(2)5-10(11)6-9-3-4-14(12,13)7-9/h9-10H,1,3-7,11H2,2H3
InChIKeyAZXHHDZVTSIDCQ-UHFFFAOYSA-N
XLogP1.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.10
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

7-(Methylsulfonylmethyl)oct-7-en-3-amine
CID 89357472
8-ethyl-6-methyl-4-[(3S)-5-methylhex-5-en-3-yl]sulfonyldecan-2-amine
CID 174253152
1-(1,1-Dioxothiolan-3-yl)pentan-2-amine
CID 61058176
1-(1,1-Dioxothiolan-3-yl)-3-methylbutan-2-amine
CID 61058303
1-(1,1-Dioxothiolan-3-yl)pentan-1-amine
CID 61632036
1-(1,1-Dioxothiolan-3-yl)octan-1-amine
CID 61632037
1-(1,1-Dioxothiolan-3-yl)hexan-1-amine
CID 61632172
1-(1,1-Dioxothiolan-3-yl)heptan-1-amine
CID 61632502
1-(1,1-Dioxothiolan-3-yl)-2-methylpentan-1-amine
CID 61966396
1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64903912
Cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 64903915
1-(cyclopenten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64904121

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine (CID 105162968) is 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine is C=C(C)CC(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine?
The InChIKey is AZXHHDZVTSIDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)5-10(11)6-9-3-4-14(12,13)7-9/h9-10H,1,3-7,11H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine?
1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-amine has a molecular weight of 217.33 g/mol, XLogP of 1.10, 4 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)-4-methylpent-4-en-2-amine is sourced from PubChem (CID 105162968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).