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

C8H15NO2S — CID 81039342

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCC1CCCS1(=O)=O
InChIInChI=1S/C8H15NO2S/c1-2-5-9-7-8-4-3-6-12(8,10)11/h2,8-9H,1,3-7H2
InChIKeySZUAXSAUXVIZHG-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.34
Rot. Bonds4

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

N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine (PubChem CID 81039342) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
PubChem CID81039342
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCC1CCCS1(=O)=O
InChIInChI=1S/C8H15NO2S/c1-2-5-9-7-8-4-3-6-12(8,10)11/h2,8-9H,1,3-7H2
InChIKeySZUAXSAUXVIZHG-UHFFFAOYSA-N
XLogP0.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.34
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]prop-2-en-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine (CID 81039342) is N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine is C=CCNCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is SZUAXSAUXVIZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-5-9-7-8-4-3-6-12(8,10)11/h2,8-9H,1,3-7H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 189.28 g/mol, XLogP of 0.34, 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]prop-2-en-1-amine is sourced from PubChem (CID 81039342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).