N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

C8H17NO2S — CID 3113026

IUPACN-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-7(2)5-9-8-3-4-12(10,11)6-8/h7-9H,3-6H2,1-2H3
InChIKeyQODRMDYLPGFPRH-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.42
Rot. Bonds3

About N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 3113026) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID3113026
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC NameN-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-7(2)5-9-8-3-4-12(10,11)6-8/h7-9H,3-6H2,1-2H3
InChIKeyQODRMDYLPGFPRH-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (CID 3113026) is N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is CC(C)CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is QODRMDYLPGFPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7(2)5-9-8-3-4-12(10,11)6-8/h7-9H,3-6H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
N-(2-methylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 191.30 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 3113026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).