trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium

C12H18NO2S+ — CID 10683828

IUPACtrimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium
SMILESC[N+](C)(C)CCOC(=O)Sc1ccccc1
InChIInChI=1S/C12H18NO2S/c1-13(2,3)9-10-15-12(14)16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
InChIKeyHPWIOASZEYVSEZ-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.62
Rot. Bonds4

About trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium

trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium (PubChem CID 10683828) has the molecular formula C12H18NO2S+ and a molecular weight of 240.35 g/mol. Its IUPAC name is trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium.

Molecular Properties

Compound Nametrimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium
PubChem CID10683828
Molecular FormulaC12H18NO2S+
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Nametrimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium
SMILESC[N+](C)(C)CCOC(=O)Sc1ccccc1
InChIInChI=1S/C12H18NO2S/c1-13(2,3)9-10-15-12(14)16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
InChIKeyHPWIOASZEYVSEZ-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium?
The IUPAC name of trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium (CID 10683828) is trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium.
What is the SMILES notation for trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium?
The canonical SMILES for trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium is C[N+](C)(C)CCOC(=O)Sc1ccccc1.
What is the InChIKey of trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium?
The InChIKey is HPWIOASZEYVSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO2S/c1-13(2,3)9-10-15-12(14)16-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1.
What are the key properties of trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium?
trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium has a molecular weight of 240.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium is sourced from PubChem (CID 10683828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).