2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane

C9H19Cl4NS — CID 158904800

IUPAC2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane
SMILESCN(CCCl)CCCl.ClCCSCCCl
InChIInChI=1S/C5H11Cl2N.C4H8Cl2S/c1-8(4-2-6)5-3-7;5-1-3-7-4-2-6/h2-5H2,1H3;1-4H2
InChIKeyJFXGTTKSQOAFEC-UHFFFAOYSA-N
MW315.14 g/mol
LogP3.59
Rot. Bonds8

About 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane

2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane (PubChem CID 158904800) has the molecular formula C9H19Cl4NS and a molecular weight of 315.14 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane
PubChem CID158904800
Molecular FormulaC9H19Cl4NS
Molecular Weight315.14 g/mol
Exact Mass313.00
IUPAC Name2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane
SMILESCN(CCCl)CCCl.ClCCSCCCl
InChIInChI=1S/C5H11Cl2N.C4H8Cl2S/c1-8(4-2-6)5-3-7;5-1-3-7-4-2-6/h2-5H2,1H3;1-4H2
InChIKeyJFXGTTKSQOAFEC-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane (CID 158904800) is 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane is CN(CCCl)CCCl.ClCCSCCCl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane?
The InChIKey is JFXGTTKSQOAFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2N.C4H8Cl2S/c1-8(4-2-6)5-3-7;5-1-3-7-4-2-6/h2-5H2,1H3;1-4H2.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane?
2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane has a molecular weight of 315.14 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-methylethanamine;1-chloro-2-(2-chloroethylsulfanyl)ethane is sourced from PubChem (CID 158904800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).