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

C10H19NO2S — CID 105163280

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine
SMILESCC(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/h5,9-10H,3-4,6-7,11H2,1-2H3
InChIKeyQOLCSTAHHXBXLG-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.10
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine (PubChem CID 105163280) 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-3-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine
PubChem CID105163280
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine
SMILESCC(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/h5,9-10H,3-4,6-7,11H2,1-2H3
InChIKeyQOLCSTAHHXBXLG-UHFFFAOYSA-N
XLogP1.10
TPSA60.16 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 ≤ 51.10
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

1-(3-Methoxypropylsulfonyl)-3,5-dimethylhept-2-en-4-amine
CID 123207035
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943
1-(Cyclopenten-1-yl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 64019527
1-(Cyclopenten-1-yl)-2-methylsulfonylethanamine
CID 64019528
1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64903912
N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64903913
N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903914
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
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64904122
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64904123
Cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine
CID 64907046

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine (CID 105163280) is 1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine is CC(C)=CC(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine?
The InChIKey is QOLCSTAHHXBXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)5-10(11)6-9-3-4-14(12,13)7-9/h5,9-10H,3-4,6-7,11H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine?
1-(1,1-dioxothiolan-3-yl)-4-methylpent-3-en-2-amine has a molecular weight of 217.33 g/mol, XLogP of 1.10, 3 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-3-en-2-amine is sourced from PubChem (CID 105163280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).