(2-acetylsulfanyl-4-oxopentyl)-dimethylazanium

C9H18NO2S+ — CID 163896257

IUPAC(2-acetylsulfanyl-4-oxopentyl)-dimethylazanium
SMILESCC(=O)CC(C[NH+](C)C)SC(C)=O
InChIInChI=1S/C9H17NO2S/c1-7(11)5-9(6-10(3)4)13-8(2)12/h9H,5-6H2,1-4H3/p+1
InChIKeyQFWJSDWQWULQKS-UHFFFAOYSA-O
MW204.31 g/mol
LogP-0.24
Rot. Bonds5

About (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium

(2-acetylsulfanyl-4-oxopentyl)-dimethylazanium (PubChem CID 163896257) has the molecular formula C9H18NO2S+ and a molecular weight of 204.31 g/mol. Its IUPAC name is (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium.

Molecular Properties

Compound Name(2-acetylsulfanyl-4-oxopentyl)-dimethylazanium
PubChem CID163896257
Molecular FormulaC9H18NO2S+
Molecular Weight204.31 g/mol
Exact Mass204.11
IUPAC Name(2-acetylsulfanyl-4-oxopentyl)-dimethylazanium
SMILESCC(=O)CC(C[NH+](C)C)SC(C)=O
InChIInChI=1S/C9H17NO2S/c1-7(11)5-9(6-10(3)4)13-8(2)12/h9H,5-6H2,1-4H3/p+1
InChIKeyQFWJSDWQWULQKS-UHFFFAOYSA-O
XLogP-0.24
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium?
The IUPAC name of (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium (CID 163896257) is (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium.
What is the SMILES notation for (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium?
The canonical SMILES for (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium is CC(=O)CC(C[NH+](C)C)SC(C)=O.
What is the InChIKey of (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium?
The InChIKey is QFWJSDWQWULQKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2S/c1-7(11)5-9(6-10(3)4)13-8(2)12/h9H,5-6H2,1-4H3/p+1.
What are the key properties of (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium?
(2-acetylsulfanyl-4-oxopentyl)-dimethylazanium has a molecular weight of 204.31 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylsulfanyl-4-oxopentyl)-dimethylazanium is sourced from PubChem (CID 163896257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).