1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine

C9H19Cl2NS2 — CID 3028195

IUPAC1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine
SMILESCC(SCCCl)N(C)C(C)SCCCl
InChIInChI=1S/C9H19Cl2NS2/c1-8(13-6-4-10)12(3)9(2)14-7-5-11/h8-9H,4-7H2,1-3H3
InChIKeyZSLBTIAVYJSANG-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.55
Rot. Bonds8

About 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine

1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine (PubChem CID 3028195) has the molecular formula C9H19Cl2NS2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine
PubChem CID3028195
Molecular FormulaC9H19Cl2NS2
Molecular Weight276.30 g/mol
Exact Mass275.03
IUPAC Name1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine
SMILESCC(SCCCl)N(C)C(C)SCCCl
InChIInChI=1S/C9H19Cl2NS2/c1-8(13-6-4-10)12(3)9(2)14-7-5-11/h8-9H,4-7H2,1-3H3
InChIKeyZSLBTIAVYJSANG-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine?
The IUPAC name of 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine (CID 3028195) is 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine is CC(SCCCl)N(C)C(C)SCCCl.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine?
The InChIKey is ZSLBTIAVYJSANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl2NS2/c1-8(13-6-4-10)12(3)9(2)14-7-5-11/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine?
1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine has a molecular weight of 276.30 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-N-[1-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine is sourced from PubChem (CID 3028195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).