2-methylpropyl 3-hydroxythiolane-2-carboxylate

C9H16O3S — CID 18952952

IUPAC2-methylpropyl 3-hydroxythiolane-2-carboxylate
SMILESCC(C)COC(=O)C1SCCC1O
InChIInChI=1S/C9H16O3S/c1-6(2)5-12-9(11)8-7(10)3-4-13-8/h6-8,10H,3-5H2,1-2H3
InChIKeyJUFRIOJDLUMVPM-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.05
Rot. Bonds3

About 2-methylpropyl 3-hydroxythiolane-2-carboxylate

2-methylpropyl 3-hydroxythiolane-2-carboxylate (PubChem CID 18952952) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-methylpropyl 3-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-hydroxythiolane-2-carboxylate
PubChem CID18952952
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-methylpropyl 3-hydroxythiolane-2-carboxylate
SMILESCC(C)COC(=O)C1SCCC1O
InChIInChI=1S/C9H16O3S/c1-6(2)5-12-9(11)8-7(10)3-4-13-8/h6-8,10H,3-5H2,1-2H3
InChIKeyJUFRIOJDLUMVPM-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-hydroxythiolane-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-hydroxythiolane-2-carboxylate (CID 18952952) is 2-methylpropyl 3-hydroxythiolane-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-hydroxythiolane-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-hydroxythiolane-2-carboxylate is CC(C)COC(=O)C1SCCC1O.
What is the InChIKey of 2-methylpropyl 3-hydroxythiolane-2-carboxylate?
The InChIKey is JUFRIOJDLUMVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(2)5-12-9(11)8-7(10)3-4-13-8/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 2-methylpropyl 3-hydroxythiolane-2-carboxylate?
2-methylpropyl 3-hydroxythiolane-2-carboxylate has a molecular weight of 204.29 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 18952952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).