triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium

C11H26NOS+ — CID 170124511

IUPACtriethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium
SMILESCCC(O)SCC[N+](CC)(CC)CC
InChIInChI=1S/C11H26NOS/c1-5-11(13)14-10-9-12(6-2,7-3)8-4/h11,13H,5-10H2,1-4H3/q+1
InChIKeyBJFNWWVHBLOJEG-UHFFFAOYSA-N
MW220.40 g/mol
LogP2.32
Rot. Bonds8

About triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium

triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium (PubChem CID 170124511) has the molecular formula C11H26NOS+ and a molecular weight of 220.40 g/mol. Its IUPAC name is triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium
PubChem CID170124511
Molecular FormulaC11H26NOS+
Molecular Weight220.40 g/mol
Exact Mass220.17
IUPAC Nametriethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium
SMILESCCC(O)SCC[N+](CC)(CC)CC
InChIInChI=1S/C11H26NOS/c1-5-11(13)14-10-9-12(6-2,7-3)8-4/h11,13H,5-10H2,1-4H3/q+1
InChIKeyBJFNWWVHBLOJEG-UHFFFAOYSA-N
XLogP2.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium?
The IUPAC name of triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium (CID 170124511) is triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium.
What is the SMILES notation for triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium?
The canonical SMILES for triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium is CCC(O)SCC[N+](CC)(CC)CC.
What is the InChIKey of triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium?
The InChIKey is BJFNWWVHBLOJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26NOS/c1-5-11(13)14-10-9-12(6-2,7-3)8-4/h11,13H,5-10H2,1-4H3/q+1.
What are the key properties of triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium?
triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium has a molecular weight of 220.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium is sourced from PubChem (CID 170124511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).