2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium

C9H21N2OS+ — CID 58971364

IUPAC2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium
SMILESCC(CSCC[N+](C)(C)C)C(N)=O
InChIInChI=1S/C9H20N2OS/c1-8(9(10)12)7-13-6-5-11(2,3)4/h8H,5-7H2,1-4H3,(H-,10,12)/p+1
InChIKeySKBXSRSSAXOQJG-UHFFFAOYSA-O
MW205.35 g/mol
LogP0.55
Rot. Bonds6

About 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium

2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium (PubChem CID 58971364) has the molecular formula C9H21N2OS+ and a molecular weight of 205.35 g/mol. Its IUPAC name is 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium.

Molecular Properties

Compound Name2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium
PubChem CID58971364
Molecular FormulaC9H21N2OS+
Molecular Weight205.35 g/mol
Exact Mass205.14
IUPAC Name2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium
SMILESCC(CSCC[N+](C)(C)C)C(N)=O
InChIInChI=1S/C9H20N2OS/c1-8(9(10)12)7-13-6-5-11(2,3)4/h8H,5-7H2,1-4H3,(H-,10,12)/p+1
InChIKeySKBXSRSSAXOQJG-UHFFFAOYSA-O
XLogP0.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium?
The IUPAC name of 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium (CID 58971364) is 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium.
What is the SMILES notation for 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium?
The canonical SMILES for 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium is CC(CSCC[N+](C)(C)C)C(N)=O.
What is the InChIKey of 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium?
The InChIKey is SKBXSRSSAXOQJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20N2OS/c1-8(9(10)12)7-13-6-5-11(2,3)4/h8H,5-7H2,1-4H3,(H-,10,12)/p+1.
What are the key properties of 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium?
2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium has a molecular weight of 205.35 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium is sourced from PubChem (CID 58971364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).