1-carboxypropan-2-yl(oxo)sulfanium

C4H7O3S+ — CID 174263103

IUPAC1-carboxypropan-2-yl(oxo)sulfanium
SMILESCC(CC(=O)O)[S+]=O
InChIInChI=1S/C4H6O3S/c1-3(8-7)2-4(5)6/h3H,2H2,1H3/p+1
InChIKeyMJIYNYDTYXWQPX-UHFFFAOYSA-O
MW135.16 g/mol
LogP0.28
Rot. Bonds3

About 1-carboxypropan-2-yl(oxo)sulfanium

1-carboxypropan-2-yl(oxo)sulfanium (PubChem CID 174263103) has the molecular formula C4H7O3S+ and a molecular weight of 135.16 g/mol. Its IUPAC name is 1-carboxypropan-2-yl(oxo)sulfanium.

Molecular Properties

Compound Name1-carboxypropan-2-yl(oxo)sulfanium
PubChem CID174263103
Molecular FormulaC4H7O3S+
Molecular Weight135.16 g/mol
Exact Mass135.01
IUPAC Name1-carboxypropan-2-yl(oxo)sulfanium
SMILESCC(CC(=O)O)[S+]=O
InChIInChI=1S/C4H6O3S/c1-3(8-7)2-4(5)6/h3H,2H2,1H3/p+1
InChIKeyMJIYNYDTYXWQPX-UHFFFAOYSA-O
XLogP0.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutanoic acid
CID 20849036
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
3-methyl-4,5-dioxohexanoic acid
CID 141073391
ethane-1,2-diol;tris(3-sulfanylbutanoic acid)
CID 175745921
CID 90459779
CID 90459779
hydrazine;3-methylbutanoic acid
CID 175217584
strontium;hydride;3-methylpentanedioic acid
CID 173490798
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
4-hydroxybutan-2-yl(oxo)sulfanium
CID 174311241

Frequently Asked Questions

What is the IUPAC name of 1-carboxypropan-2-yl(oxo)sulfanium?
The IUPAC name of 1-carboxypropan-2-yl(oxo)sulfanium (CID 174263103) is 1-carboxypropan-2-yl(oxo)sulfanium.
What is the SMILES notation for 1-carboxypropan-2-yl(oxo)sulfanium?
The canonical SMILES for 1-carboxypropan-2-yl(oxo)sulfanium is CC(CC(=O)O)[S+]=O.
What is the InChIKey of 1-carboxypropan-2-yl(oxo)sulfanium?
The InChIKey is MJIYNYDTYXWQPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6O3S/c1-3(8-7)2-4(5)6/h3H,2H2,1H3/p+1.
What are the key properties of 1-carboxypropan-2-yl(oxo)sulfanium?
1-carboxypropan-2-yl(oxo)sulfanium has a molecular weight of 135.16 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropan-2-yl(oxo)sulfanium is sourced from PubChem (CID 174263103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).