N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C11H21NO2S — CID 78824077

IUPACN-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(CCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO2S/c1-3-5-8-12(7-4-2)11-6-9-15(13,14)10-11/h4,11H,2-3,5-10H2,1H3
InChIKeyKCDDQASIUZJZDB-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.46
Rot. Bonds6

About N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 78824077) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound NameN-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID78824077
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC NameN-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(CCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO2S/c1-3-5-8-12(7-4-2)11-6-9-15(13,14)10-11/h4,11H,2-3,5-10H2,1H3
InChIKeyKCDDQASIUZJZDB-UHFFFAOYSA-N
XLogP1.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 78824077) is N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN(CCCC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is KCDDQASIUZJZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-5-8-12(7-4-2)11-6-9-15(13,14)10-11/h4,11H,2-3,5-10H2,1H3.
What are the key properties of N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 231.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 78824077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).