N-(chloromethylsulfanyl)-N-ethylethanamine

C5H12ClNS — CID 12607780

IUPACN-(chloromethylsulfanyl)-N-ethylethanamine
SMILESCCN(CC)SCCl
InChIInChI=1S/C5H12ClNS/c1-3-7(4-2)8-5-6/h3-5H2,1-2H3
InChIKeyYRDGYMABLUZENN-UHFFFAOYSA-N
MW153.68 g/mol
LogP2.17
Rot. Bonds4

About N-(chloromethylsulfanyl)-N-ethylethanamine

N-(chloromethylsulfanyl)-N-ethylethanamine (PubChem CID 12607780) has the molecular formula C5H12ClNS and a molecular weight of 153.68 g/mol. Its IUPAC name is N-(chloromethylsulfanyl)-N-ethylethanamine.

Molecular Properties

Compound NameN-(chloromethylsulfanyl)-N-ethylethanamine
PubChem CID12607780
Molecular FormulaC5H12ClNS
Molecular Weight153.68 g/mol
Exact Mass153.04
IUPAC NameN-(chloromethylsulfanyl)-N-ethylethanamine
SMILESCCN(CC)SCCl
InChIInChI=1S/C5H12ClNS/c1-3-7(4-2)8-5-6/h3-5H2,1-2H3
InChIKeyYRDGYMABLUZENN-UHFFFAOYSA-N
XLogP2.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.68
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(chloromethylsulfanyl)-N-ethylethanamine?
The IUPAC name of N-(chloromethylsulfanyl)-N-ethylethanamine (CID 12607780) is N-(chloromethylsulfanyl)-N-ethylethanamine.
What is the SMILES notation for N-(chloromethylsulfanyl)-N-ethylethanamine?
The canonical SMILES for N-(chloromethylsulfanyl)-N-ethylethanamine is CCN(CC)SCCl.
What is the InChIKey of N-(chloromethylsulfanyl)-N-ethylethanamine?
The InChIKey is YRDGYMABLUZENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNS/c1-3-7(4-2)8-5-6/h3-5H2,1-2H3.
What are the key properties of N-(chloromethylsulfanyl)-N-ethylethanamine?
N-(chloromethylsulfanyl)-N-ethylethanamine has a molecular weight of 153.68 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethylsulfanyl)-N-ethylethanamine is sourced from PubChem (CID 12607780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).