(3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate

C12H19NO4S2 — CID 10756988

IUPAC(3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate
SMILESC[S+](C)CCC(N)=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H11NOS/c1-6-2-4-7(5-3-6)11(8,9)10;1-8(2)4-3-5(6)7/h2-5H,1H3,(H,8,9,10);3-4H2,1-2H3,(H-,6,7)
InChIKeyOWQOWKXEJBMUIQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.64
Rot. Bonds4

About (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate

(3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate (PubChem CID 10756988) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate
PubChem CID10756988
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name(3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate
SMILESC[S+](C)CCC(N)=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H11NOS/c1-6-2-4-7(5-3-6)11(8,9)10;1-8(2)4-3-5(6)7/h2-5H,1H3,(H,8,9,10);3-4H2,1-2H3,(H-,6,7)
InChIKeyOWQOWKXEJBMUIQ-UHFFFAOYSA-N
XLogP0.64
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate?
The IUPAC name of (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate (CID 10756988) is (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate?
The canonical SMILES for (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate is C[S+](C)CCC(N)=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate?
The InChIKey is OWQOWKXEJBMUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H11NOS/c1-6-2-4-7(5-3-6)11(8,9)10;1-8(2)4-3-5(6)7/h2-5H,1H3,(H,8,9,10);3-4H2,1-2H3,(H-,6,7).
What are the key properties of (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate?
(3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate has a molecular weight of 305.42 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 10756988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).