1-acetylsulfanylethyl(dimethyl)azanium

C6H14NOS+ — CID 173300468

IUPAC1-acetylsulfanylethyl(dimethyl)azanium
SMILESCC(=O)SC(C)[NH+](C)C
InChIInChI=1S/C6H13NOS/c1-5(7(3)4)9-6(2)8/h5H,1-4H3/p+1
InChIKeyRLULJNPDEYEPFZ-UHFFFAOYSA-O
MW148.25 g/mol
LogP-0.24
Rot. Bonds2

About 1-acetylsulfanylethyl(dimethyl)azanium

1-acetylsulfanylethyl(dimethyl)azanium (PubChem CID 173300468) has the molecular formula C6H14NOS+ and a molecular weight of 148.25 g/mol. Its IUPAC name is 1-acetylsulfanylethyl(dimethyl)azanium.

Molecular Properties

Compound Name1-acetylsulfanylethyl(dimethyl)azanium
PubChem CID173300468
Molecular FormulaC6H14NOS+
Molecular Weight148.25 g/mol
Exact Mass148.08
IUPAC Name1-acetylsulfanylethyl(dimethyl)azanium
SMILESCC(=O)SC(C)[NH+](C)C
InChIInChI=1S/C6H13NOS/c1-5(7(3)4)9-6(2)8/h5H,1-4H3/p+1
InChIKeyRLULJNPDEYEPFZ-UHFFFAOYSA-O
XLogP-0.24
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
dimethyl(propan-2-yl)azanium acetate
CID 22134361
S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
CID 23596792
S-(3-methyl-4-oxobutan-2-yl) ethanethioate
CID 130026344
methyl 2-acetylsulfanylpropanoate
CID 72585617
3-acetylsulfanylbutanoylphosphonic acid
CID 18944917
S-(6-methylhept-5-en-2-yl) ethanethioate
CID 10559479
S-(1,2,2-triaminopropyl) ethanethioate
CID 89136043
S-[(1S)-1-butoxyethyl] ethanethioate
CID 129365643
2-acetylsulfanyl-3-aminopropanoic acid
CID 174787326
2-chloropropane;methyl acetate
CID 157293612
S-[1-(diethylamino)propyl] ethanethioate
CID 87132409

Frequently Asked Questions

What is the IUPAC name of 1-acetylsulfanylethyl(dimethyl)azanium?
The IUPAC name of 1-acetylsulfanylethyl(dimethyl)azanium (CID 173300468) is 1-acetylsulfanylethyl(dimethyl)azanium.
What is the SMILES notation for 1-acetylsulfanylethyl(dimethyl)azanium?
The canonical SMILES for 1-acetylsulfanylethyl(dimethyl)azanium is CC(=O)SC(C)[NH+](C)C.
What is the InChIKey of 1-acetylsulfanylethyl(dimethyl)azanium?
The InChIKey is RLULJNPDEYEPFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13NOS/c1-5(7(3)4)9-6(2)8/h5H,1-4H3/p+1.
What are the key properties of 1-acetylsulfanylethyl(dimethyl)azanium?
1-acetylsulfanylethyl(dimethyl)azanium has a molecular weight of 148.25 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylsulfanylethyl(dimethyl)azanium is sourced from PubChem (CID 173300468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).