2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine

C8H16ClNO2S — CID 131968183

IUPAC2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine
SMILESCC1C[C@@H](CNCCCl)S(=O)(=O)C1
InChIInChI=1S/C8H16ClNO2S/c1-7-4-8(5-10-3-2-9)13(11,12)6-7/h7-8,10H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyJSAQUVSTQKWJDF-MQWKRIRWSA-N
MW225.74 g/mol
LogP0.64
Rot. Bonds4

About 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine

2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine (PubChem CID 131968183) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine
PubChem CID131968183
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine
SMILESCC1C[C@@H](CNCCCl)S(=O)(=O)C1
InChIInChI=1S/C8H16ClNO2S/c1-7-4-8(5-10-3-2-9)13(11,12)6-7/h7-8,10H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyJSAQUVSTQKWJDF-MQWKRIRWSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 50.64
H-Bond Donors ≤ 51
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 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine?
The IUPAC name of 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine (CID 131968183) is 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine?
The canonical SMILES for 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine is CC1C[C@@H](CNCCCl)S(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine?
The InChIKey is JSAQUVSTQKWJDF-MQWKRIRWSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-7-4-8(5-10-3-2-9)13(11,12)6-7/h7-8,10H,2-6H2,1H3/t7?,8-/m0/s1.
What are the key properties of 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine?
2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine has a molecular weight of 225.74 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(2S)-4-methyl-1,1-dioxothiolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 131968183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).