acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride

C7H18ClNO2S — CID 174421202

IUPACacetic acid;trimethyl(2-sulfanylethyl)azanium;chloride
SMILESCC(=O)O.C[N+](C)(C)CCS.[Cl-]
InChIInChI=1S/C5H13NS.C2H4O2.ClH/c1-6(2,3)4-5-7;1-2(3)4;/h4-5H2,1-3H3;1H3,(H,3,4);1H
InChIKeyFLQBZJZBNJTPJB-UHFFFAOYSA-N
MW215.75 g/mol
LogP-2.28
Rot. Bonds2

About acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride

acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride (PubChem CID 174421202) has the molecular formula C7H18ClNO2S and a molecular weight of 215.75 g/mol. Its IUPAC name is acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride.

Molecular Properties

Compound Nameacetic acid;trimethyl(2-sulfanylethyl)azanium;chloride
PubChem CID174421202
Molecular FormulaC7H18ClNO2S
Molecular Weight215.75 g/mol
Exact Mass215.07
IUPAC Nameacetic acid;trimethyl(2-sulfanylethyl)azanium;chloride
SMILESCC(=O)O.C[N+](C)(C)CCS.[Cl-]
InChIInChI=1S/C5H13NS.C2H4O2.ClH/c1-6(2,3)4-5-7;1-2(3)4;/h4-5H2,1-3H3;1H3,(H,3,4);1H
InChIKeyFLQBZJZBNJTPJB-UHFFFAOYSA-N
XLogP-2.28
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.75
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate
CID 173286616
CID 158189288
CID 158189288
ethylphosphane;trimethyl(2-sulfanylethyl)azanium
CID 174991084
acetic acid;tris(yttrium)
CID 59994727
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
trimethyl(3-oxobutyl)azanium;hydrobromide
CID 126960673
acetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 162307882
magnesium;acetic acid;dichloride
CID 174344389
acetic acid;yttrium;pentahydrate
CID 172997379
calcium;acetic acid;dichloride
CID 174437121
acetic acid;tin(2+);dichloride
CID 163897744
acetic acid;lanthanum(3+);trichloride
CID 175056624

Frequently Asked Questions

What is the IUPAC name of acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride?
The IUPAC name of acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride (CID 174421202) is acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride.
What is the SMILES notation for acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride?
The canonical SMILES for acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride is CC(=O)O.C[N+](C)(C)CCS.[Cl-].
What is the InChIKey of acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride?
The InChIKey is FLQBZJZBNJTPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS.C2H4O2.ClH/c1-6(2,3)4-5-7;1-2(3)4;/h4-5H2,1-3H3;1H3,(H,3,4);1H.
What are the key properties of acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride?
acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride has a molecular weight of 215.75 g/mol, XLogP of -2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;trimethyl(2-sulfanylethyl)azanium;chloride is sourced from PubChem (CID 174421202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).