propan-2-yl 3-hydroxythiolane-2-carboxylate

C8H14O3S — CID 18953004

IUPACpropan-2-yl 3-hydroxythiolane-2-carboxylate
SMILESCC(C)OC(=O)C1SCCC1O
InChIInChI=1S/C8H14O3S/c1-5(2)11-8(10)7-6(9)3-4-12-7/h5-7,9H,3-4H2,1-2H3
InChIKeyFLLDVQRGOBBRAG-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.80
Rot. Bonds2

About propan-2-yl 3-hydroxythiolane-2-carboxylate

propan-2-yl 3-hydroxythiolane-2-carboxylate (PubChem CID 18953004) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is propan-2-yl 3-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-hydroxythiolane-2-carboxylate
PubChem CID18953004
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namepropan-2-yl 3-hydroxythiolane-2-carboxylate
SMILESCC(C)OC(=O)C1SCCC1O
InChIInChI=1S/C8H14O3S/c1-5(2)11-8(10)7-6(9)3-4-12-7/h5-7,9H,3-4H2,1-2H3
InChIKeyFLLDVQRGOBBRAG-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 propan-2-yl 3-hydroxythiolane-2-carboxylate?
The IUPAC name of propan-2-yl 3-hydroxythiolane-2-carboxylate (CID 18953004) is propan-2-yl 3-hydroxythiolane-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-hydroxythiolane-2-carboxylate?
The canonical SMILES for propan-2-yl 3-hydroxythiolane-2-carboxylate is CC(C)OC(=O)C1SCCC1O.
What is the InChIKey of propan-2-yl 3-hydroxythiolane-2-carboxylate?
The InChIKey is FLLDVQRGOBBRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-5(2)11-8(10)7-6(9)3-4-12-7/h5-7,9H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 3-hydroxythiolane-2-carboxylate?
propan-2-yl 3-hydroxythiolane-2-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 18953004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).