N-butyl-1,1-dioxothiolan-3-amine

C8H17NO2S — CID 2831159

IUPACN-butyl-1,1-dioxothiolan-3-amine
SMILESCCCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-2-3-5-9-8-4-6-12(10,11)7-8/h8-9H,2-7H2,1H3
InChIKeyDROVFJSAGGLUJN-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.56
Rot. Bonds4

About N-butyl-1,1-dioxothiolan-3-amine

N-butyl-1,1-dioxothiolan-3-amine (PubChem CID 2831159) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is N-butyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-butyl-1,1-dioxothiolan-3-amine
PubChem CID2831159
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC NameN-butyl-1,1-dioxothiolan-3-amine
SMILESCCCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-2-3-5-9-8-4-6-12(10,11)7-8/h8-9H,2-7H2,1H3
InChIKeyDROVFJSAGGLUJN-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-butyl-1,1-dioxothiolan-3-amine (CID 2831159) is N-butyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-butyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-butyl-1,1-dioxothiolan-3-amine is CCCCNC1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-1,1-dioxothiolan-3-amine?
The InChIKey is DROVFJSAGGLUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-2-3-5-9-8-4-6-12(10,11)7-8/h8-9H,2-7H2,1H3.
What are the key properties of N-butyl-1,1-dioxothiolan-3-amine?
N-butyl-1,1-dioxothiolan-3-amine has a molecular weight of 191.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 2831159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).