tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate

C11H20O3S — CID 116687281

IUPACtert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSC1CCCC1O
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-10(13)7-15-9-6-4-5-8(9)12/h8-9,12H,4-7H2,1-3H3
InChIKeyXCKBPZGIEUQPKR-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate

tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate (PubChem CID 116687281) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate
PubChem CID116687281
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Nametert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSC1CCCC1O
InChIInChI=1S/C11H20O3S/c1-11(2,3)14-10(13)7-15-9-6-4-5-8(9)12/h8-9,12H,4-7H2,1-3H3
InChIKeyXCKBPZGIEUQPKR-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate (CID 116687281) is tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate is CC(C)(C)OC(=O)CSC1CCCC1O.
What is the InChIKey of tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate?
The InChIKey is XCKBPZGIEUQPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-11(2,3)14-10(13)7-15-9-6-4-5-8(9)12/h8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate?
tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate has a molecular weight of 232.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate is sourced from PubChem (CID 116687281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).