3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one

C8H14O3S — CID 130735072

IUPAC3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one
SMILESCC1CC(SC(C)CO)C(=O)O1
InChIInChI=1S/C8H14O3S/c1-5-3-7(8(10)11-5)12-6(2)4-9/h5-7,9H,3-4H2,1-2H3
InChIKeyTWMNEIHLSGJDDT-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.80
Rot. Bonds3

About 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one

3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one (PubChem CID 130735072) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one
PubChem CID130735072
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one
SMILESCC1CC(SC(C)CO)C(=O)O1
InChIInChI=1S/C8H14O3S/c1-5-3-7(8(10)11-5)12-6(2)4-9/h5-7,9H,3-4H2,1-2H3
InChIKeyTWMNEIHLSGJDDT-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one?
The IUPAC name of 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one (CID 130735072) is 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one.
What is the SMILES notation for 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one?
The canonical SMILES for 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one is CC1CC(SC(C)CO)C(=O)O1.
What is the InChIKey of 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one?
The InChIKey is TWMNEIHLSGJDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-5-3-7(8(10)11-5)12-6(2)4-9/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one?
3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one has a molecular weight of 190.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-ylsulfanyl)-5-methyloxolan-2-one is sourced from PubChem (CID 130735072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).