2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride

C7H18Cl3NS — CID 3026439

IUPAC2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride
SMILESCC(Cl)SCC[N+](C)(C)C.Cl.[Cl-]
InChIInChI=1S/C7H17ClNS.2ClH/c1-7(8)10-6-5-9(2,3)4;;/h7H,5-6H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyPCRABSTVPATXSR-UHFFFAOYSA-M
MW254.65 g/mol
LogP-0.56
Rot. Bonds4

About 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride

2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride (PubChem CID 3026439) has the molecular formula C7H18Cl3NS and a molecular weight of 254.65 g/mol. Its IUPAC name is 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride
PubChem CID3026439
Molecular FormulaC7H18Cl3NS
Molecular Weight254.65 g/mol
Exact Mass253.02
IUPAC Name2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride
SMILESCC(Cl)SCC[N+](C)(C)C.Cl.[Cl-]
InChIInChI=1S/C7H17ClNS.2ClH/c1-7(8)10-6-5-9(2,3)4;;/h7H,5-6H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyPCRABSTVPATXSR-UHFFFAOYSA-M
XLogP-0.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 5-0.56
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;chloride;hydrochloride?
The IUPAC name of 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride (CID 3026439) is 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride is CC(Cl)SCC[N+](C)(C)C.Cl.[Cl-].
What is the InChIKey of 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride?
The InChIKey is PCRABSTVPATXSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17ClNS.2ClH/c1-7(8)10-6-5-9(2,3)4;;/h7H,5-6H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride?
2-(1-chloroethylsulfanyl)ethyl-trimethylazanium;chloride;hydrochloride has a molecular weight of 254.65 g/mol, XLogP of -0.56, 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;chloride;hydrochloride is sourced from PubChem (CID 3026439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).