1-hydroxypropan-2-yloxy(dimethyl)sulfanium

C5H13O2S+ — CID 87072736

IUPAC1-hydroxypropan-2-yloxy(dimethyl)sulfanium
SMILESCC(CO)O[S+](C)C
InChIInChI=1S/C5H13O2S/c1-5(4-6)7-8(2)3/h5-6H,4H2,1-3H3/q+1
InChIKeyKMJMRQJCSJVZQW-UHFFFAOYSA-N
MW137.22 g/mol
LogP0.18
Rot. Bonds3

About 1-hydroxypropan-2-yloxy(dimethyl)sulfanium

1-hydroxypropan-2-yloxy(dimethyl)sulfanium (PubChem CID 87072736) has the molecular formula C5H13O2S+ and a molecular weight of 137.22 g/mol. Its IUPAC name is 1-hydroxypropan-2-yloxy(dimethyl)sulfanium.

Molecular Properties

Compound Name1-hydroxypropan-2-yloxy(dimethyl)sulfanium
PubChem CID87072736
Molecular FormulaC5H13O2S+
Molecular Weight137.22 g/mol
Exact Mass137.06
IUPAC Name1-hydroxypropan-2-yloxy(dimethyl)sulfanium
SMILESCC(CO)O[S+](C)C
InChIInChI=1S/C5H13O2S/c1-5(4-6)7-8(2)3/h5-6H,4H2,1-3H3/q+1
InChIKeyKMJMRQJCSJVZQW-UHFFFAOYSA-N
XLogP0.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.22
LogP ≤ 50.18
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yloxy(dimethyl)sulfanium?
The IUPAC name of 1-hydroxypropan-2-yloxy(dimethyl)sulfanium (CID 87072736) is 1-hydroxypropan-2-yloxy(dimethyl)sulfanium.
What is the SMILES notation for 1-hydroxypropan-2-yloxy(dimethyl)sulfanium?
The canonical SMILES for 1-hydroxypropan-2-yloxy(dimethyl)sulfanium is CC(CO)O[S+](C)C.
What is the InChIKey of 1-hydroxypropan-2-yloxy(dimethyl)sulfanium?
The InChIKey is KMJMRQJCSJVZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O2S/c1-5(4-6)7-8(2)3/h5-6H,4H2,1-3H3/q+1.
What are the key properties of 1-hydroxypropan-2-yloxy(dimethyl)sulfanium?
1-hydroxypropan-2-yloxy(dimethyl)sulfanium has a molecular weight of 137.22 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yloxy(dimethyl)sulfanium is sourced from PubChem (CID 87072736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).