N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine

C11H22ClNO2S — CID 62228956

IUPACN-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCCCCCCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22ClNO2S/c1-13(8-5-3-2-4-7-12)11-6-9-16(14,15)10-11/h11H,2-10H2,1H3
InChIKeyUEXWWMRKJMUFJU-UHFFFAOYSA-N
MW267.82 g/mol
LogP1.90
Rot. Bonds7

About N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine

N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 62228956) has the molecular formula C11H22ClNO2S and a molecular weight of 267.82 g/mol. Its IUPAC name is N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID62228956
Molecular FormulaC11H22ClNO2S
Molecular Weight267.82 g/mol
Exact Mass267.11
IUPAC NameN-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCCCCCCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22ClNO2S/c1-13(8-5-3-2-4-7-12)11-6-9-16(14,15)10-11/h11H,2-10H2,1H3
InChIKeyUEXWWMRKJMUFJU-UHFFFAOYSA-N
XLogP1.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.82
LogP ≤ 51.90
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-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine (CID 62228956) is N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine is CN(CCCCCCCl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is UEXWWMRKJMUFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO2S/c1-13(8-5-3-2-4-7-12)11-6-9-16(14,15)10-11/h11H,2-10H2,1H3.
What are the key properties of N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine?
N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 267.82 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorohexyl)-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 62228956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).