N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine

C9H18BrNO2S — CID 61286314

IUPACN-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCCCBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18BrNO2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h9H,2-8H2,1H3
InChIKeyHZUNPNKYWHPPKE-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.28
Rot. Bonds5

About N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine

N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 61286314) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID61286314
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC NameN-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCCCBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18BrNO2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h9H,2-8H2,1H3
InChIKeyHZUNPNKYWHPPKE-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine (CID 61286314) is N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine is CN(CCCCBr)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is HZUNPNKYWHPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-11(6-3-2-5-10)9-4-7-14(12,13)8-9/h9H,2-8H2,1H3.
What are the key properties of N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine?
N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 284.22 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 61286314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).