N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine

C11H21NO2S — CID 71976355

IUPACN-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine
SMILESCC(C)=CCN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO2S/c1-10(2)4-7-12(3)11-5-8-15(13,14)9-6-11/h4,11H,5-9H2,1-3H3
InChIKeyVIWCDXNIVFDDRA-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.46
Rot. Bonds3

About N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine

N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine (PubChem CID 71976355) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine
PubChem CID71976355
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC NameN-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine
SMILESCC(C)=CCN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO2S/c1-10(2)4-7-12(3)11-5-8-15(13,14)9-6-11/h4,11H,5-9H2,1-3H3
InChIKeyVIWCDXNIVFDDRA-UHFFFAOYSA-N
XLogP1.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine (CID 71976355) is N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine is CC(C)=CCN(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine?
The InChIKey is VIWCDXNIVFDDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-10(2)4-7-12(3)11-5-8-15(13,14)9-6-11/h4,11H,5-9H2,1-3H3.
What are the key properties of N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine?
N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine has a molecular weight of 231.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbut-2-enyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 71976355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).