triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium

C10H22NOS+ — CID 90697041

IUPACtriethyl-(2-ethylsulfanyl-2-oxoethyl)azanium
SMILESCCSC(=O)C[N+](CC)(CC)CC
InChIInChI=1S/C10H22NOS/c1-5-11(6-2,7-3)9-10(12)13-8-4/h5-9H2,1-4H3/q+1
InChIKeyROQJRTGXAARBIS-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.14
Rot. Bonds6

About triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium

triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium (PubChem CID 90697041) has the molecular formula C10H22NOS+ and a molecular weight of 204.36 g/mol. Its IUPAC name is triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium.

Molecular Properties

Compound Nametriethyl-(2-ethylsulfanyl-2-oxoethyl)azanium
PubChem CID90697041
Molecular FormulaC10H22NOS+
Molecular Weight204.36 g/mol
Exact Mass204.14
IUPAC Nametriethyl-(2-ethylsulfanyl-2-oxoethyl)azanium
SMILESCCSC(=O)C[N+](CC)(CC)CC
InChIInChI=1S/C10H22NOS/c1-5-11(6-2,7-3)9-10(12)13-8-4/h5-9H2,1-4H3/q+1
InChIKeyROQJRTGXAARBIS-UHFFFAOYSA-N
XLogP2.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl 3-oxobutanethioate
CID 538325
[2-[2-(diaminomethylideneamino)ethylsulfanyl]-2-oxoethyl]-triethylazanium bromide
CID 167550366
S-ethyl 2-hydroxyethanethioate
CID 57098490
(2-ethylsulfanyl-2-oxoethyl)-dimethylsulfanium
CID 71380765
S-ethyl 2-methoxyethanethioate
CID 15145870
triethyl-[2-[2-(1,2,4-oxadiazol-5-yl)ethylsulfanyl]-2-oxoethyl]azanium bromide
CID 167669885
S-ethyl 3,3,3-trifluoropropanethioate
CID 19101953
bis(butyl(triethyl)azanium);carbonate
CID 87364297
S-ethyl 3-ethylsulfanylpropanethioate
CID 14948084
oxalic acid;tetraethylazanium
CID 24888116
S-ethyl 3-sulfanylbutanethioate
CID 87476653
S-ethyl 17-trichlorosilylheptadecanethioate
CID 102532226

Frequently Asked Questions

What is the IUPAC name of triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium?
The IUPAC name of triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium (CID 90697041) is triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium.
What is the SMILES notation for triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium?
The canonical SMILES for triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium is CCSC(=O)C[N+](CC)(CC)CC.
What is the InChIKey of triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium?
The InChIKey is ROQJRTGXAARBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NOS/c1-5-11(6-2,7-3)9-10(12)13-8-4/h5-9H2,1-4H3/q+1.
What are the key properties of triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium?
triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium has a molecular weight of 204.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium is sourced from PubChem (CID 90697041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).