3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine

C10H19NO2S — CID 66046658

IUPAC3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine
SMILESC=C(CC)CNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-4-9(2)7-11-10(3)5-6-14(12,13)8-10/h11H,2,4-8H2,1,3H3
InChIKeyUTSVKPQQIBVHIC-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.12
Rot. Bonds4

About 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine

3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine (PubChem CID 66046658) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine
PubChem CID66046658
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine
SMILESC=C(CC)CNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-4-9(2)7-11-10(3)5-6-14(12,13)8-10/h11H,2,4-8H2,1,3H3
InChIKeyUTSVKPQQIBVHIC-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine (CID 66046658) is 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine is C=C(CC)CNC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine?
The InChIKey is UTSVKPQQIBVHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-4-9(2)7-11-10(3)5-6-14(12,13)8-10/h11H,2,4-8H2,1,3H3.
What are the key properties of 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine?
3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-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 3-methyl-N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 66046658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).