N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine

C10H19NO2S — CID 103096921

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCC1CCCS1(=O)=O
InChIInChI=1S/C10H19NO2S/c1-9(2)5-6-11-8-10-4-3-7-14(10,12)13/h5,10-11H,3-4,6-8H2,1-2H3
InChIKeyAJZBFJJLQXZEKT-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.12
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103096921) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103096921
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCC1CCCS1(=O)=O
InChIInChI=1S/C10H19NO2S/c1-9(2)5-6-11-8-10-4-3-7-14(10,12)13/h5,10-11H,3-4,6-8H2,1-2H3
InChIKeyAJZBFJJLQXZEKT-UHFFFAOYSA-N
XLogP1.12
TPSA46.17 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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine (CID 103096921) is N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is AJZBFJJLQXZEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2)5-6-11-8-10-4-3-7-14(10,12)13/h5,10-11H,3-4,6-8H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 217.33 g/mol, XLogP of 1.12, 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]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103096921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).