trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride

C12H18ClNO2S — CID 10683827

IUPACtrimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride
SMILESC[N+](C)(C)CCOC(=O)Sc1ccccc1.[Cl-]
InChIInChI=1S/C12H18NO2S.ClH/c1-13(2,3)9-10-15-12(14)16-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyIUQWYUVOFCIQRG-UHFFFAOYSA-M
MW275.80 g/mol
LogP-0.37
Rot. Bonds4

About trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride

trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride (PubChem CID 10683827) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride
PubChem CID10683827
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Nametrimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride
SMILESC[N+](C)(C)CCOC(=O)Sc1ccccc1.[Cl-]
InChIInChI=1S/C12H18NO2S.ClH/c1-13(2,3)9-10-15-12(14)16-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyIUQWYUVOFCIQRG-UHFFFAOYSA-M
XLogP-0.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 5-0.37
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 chloride?
The IUPAC name of trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride (CID 10683827) is trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride.
What is the SMILES notation for trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride?
The canonical SMILES for trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride is C[N+](C)(C)CCOC(=O)Sc1ccccc1.[Cl-].
What is the InChIKey of trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride?
The InChIKey is IUQWYUVOFCIQRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NO2S.ClH/c1-13(2,3)9-10-15-12(14)16-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride?
trimethyl(2-phenylsulfanylcarbonyloxyethyl)azanium chloride has a molecular weight of 275.80 g/mol, XLogP of -0.37, 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 chloride is sourced from PubChem (CID 10683827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).