2-(1-chloroethylsulfanyl)ethyl-trimethylazanium

C7H17ClNS+ — CID 3026440

IUPAC2-(1-chloroethylsulfanyl)ethyl-trimethylazanium
SMILESCC(Cl)SCC[N+](C)(C)C
InChIInChI=1S/C7H17ClNS/c1-7(8)10-6-5-9(2,3)4/h7H,5-6H2,1-4H3/q+1
InChIKeyMPVAKXRZJBBJKW-UHFFFAOYSA-N
MW182.74 g/mol
LogP2.01
Rot. Bonds4

About 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium

2-(1-chloroethylsulfanyl)ethyl-trimethylazanium (PubChem CID 3026440) has the molecular formula C7H17ClNS+ and a molecular weight of 182.74 g/mol. Its IUPAC name is 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(1-chloroethylsulfanyl)ethyl-trimethylazanium
PubChem CID3026440
Molecular FormulaC7H17ClNS+
Molecular Weight182.74 g/mol
Exact Mass182.08
IUPAC Name2-(1-chloroethylsulfanyl)ethyl-trimethylazanium
SMILESCC(Cl)SCC[N+](C)(C)C
InChIInChI=1S/C7H17ClNS/c1-7(8)10-6-5-9(2,3)4/h7H,5-6H2,1-4H3/q+1
InChIKeyMPVAKXRZJBBJKW-UHFFFAOYSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.74
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium?
The IUPAC name of 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium (CID 3026440) is 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium.
What is the SMILES notation for 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium?
The canonical SMILES for 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium is CC(Cl)SCC[N+](C)(C)C.
What is the InChIKey of 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium?
The InChIKey is MPVAKXRZJBBJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17ClNS/c1-7(8)10-6-5-9(2,3)4/h7H,5-6H2,1-4H3/q+1.
What are the key properties of 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium?
2-(1-chloroethylsulfanyl)ethyl-trimethylazanium has a molecular weight of 182.74 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium is sourced from PubChem (CID 3026440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).