tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate

C12H22O3S — CID 19096315

IUPACtert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CCCO)S1
InChIInChI=1S/C12H22O3S/c1-12(2,3)15-11(14)10-7-6-9(16-10)5-4-8-13/h9-10,13H,4-8H2,1-3H3
InChIKeyYUFKGQZQABTQDC-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate

tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate (PubChem CID 19096315) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate
PubChem CID19096315
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nametert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CCCO)S1
InChIInChI=1S/C12H22O3S/c1-12(2,3)15-11(14)10-7-6-9(16-10)5-4-8-13/h9-10,13H,4-8H2,1-3H3
InChIKeyYUFKGQZQABTQDC-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate (CID 19096315) is tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate is CC(C)(C)OC(=O)C1CCC(CCCO)S1.
What is the InChIKey of tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate?
The InChIKey is YUFKGQZQABTQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-12(2,3)15-11(14)10-7-6-9(16-10)5-4-8-13/h9-10,13H,4-8H2,1-3H3.
What are the key properties of tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate?
tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate has a molecular weight of 246.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-hydroxypropyl)thiolane-2-carboxylate is sourced from PubChem (CID 19096315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).