2-methylpentyl 3-hydroxythiolane-2-carboxylate

C11H20O3S — CID 18952953

IUPAC2-methylpentyl 3-hydroxythiolane-2-carboxylate
SMILESCCCC(C)COC(=O)C1SCCC1O
InChIInChI=1S/C11H20O3S/c1-3-4-8(2)7-14-11(13)10-9(12)5-6-15-10/h8-10,12H,3-7H2,1-2H3
InChIKeyGDQALXQHRHDULA-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.83
Rot. Bonds5

About 2-methylpentyl 3-hydroxythiolane-2-carboxylate

2-methylpentyl 3-hydroxythiolane-2-carboxylate (PubChem CID 18952953) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-methylpentyl 3-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Name2-methylpentyl 3-hydroxythiolane-2-carboxylate
PubChem CID18952953
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-methylpentyl 3-hydroxythiolane-2-carboxylate
SMILESCCCC(C)COC(=O)C1SCCC1O
InChIInChI=1S/C11H20O3S/c1-3-4-8(2)7-14-11(13)10-9(12)5-6-15-10/h8-10,12H,3-7H2,1-2H3
InChIKeyGDQALXQHRHDULA-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 3-hydroxythiolane-2-carboxylate?
The IUPAC name of 2-methylpentyl 3-hydroxythiolane-2-carboxylate (CID 18952953) is 2-methylpentyl 3-hydroxythiolane-2-carboxylate.
What is the SMILES notation for 2-methylpentyl 3-hydroxythiolane-2-carboxylate?
The canonical SMILES for 2-methylpentyl 3-hydroxythiolane-2-carboxylate is CCCC(C)COC(=O)C1SCCC1O.
What is the InChIKey of 2-methylpentyl 3-hydroxythiolane-2-carboxylate?
The InChIKey is GDQALXQHRHDULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-4-8(2)7-14-11(13)10-9(12)5-6-15-10/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 2-methylpentyl 3-hydroxythiolane-2-carboxylate?
2-methylpentyl 3-hydroxythiolane-2-carboxylate has a molecular weight of 232.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 3-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 18952953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).