tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate

C13H22O3S — CID 116687313

IUPACtert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSCC(=O)C1CCCC1
InChIInChI=1S/C13H22O3S/c1-13(2,3)16-12(15)9-17-8-11(14)10-6-4-5-7-10/h10H,4-9H2,1-3H3
InChIKeyYUJHUMAZSYBNCL-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.82
Rot. Bonds5

About tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate

tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate (PubChem CID 116687313) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
PubChem CID116687313
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Nametert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSCC(=O)C1CCCC1
InChIInChI=1S/C13H22O3S/c1-13(2,3)16-12(15)9-17-8-11(14)10-6-4-5-7-10/h10H,4-9H2,1-3H3
InChIKeyYUJHUMAZSYBNCL-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
CID 104752257
tert-butyl 2-(cyclopentanecarbonylamino)acetate
CID 123696523
tert-butyl 2-[2-cyclohexyl-2-(ethylamino)ethyl]sulfanylacetate
CID 116687889
tert-butyl 2-amino-4-cyclopentyl-4-oxobutanoate
CID 104749788
tert-butyl cyclododecanecarboxylate
CID 154013086
1-cyclohexyl-2-(cyclopentylmethylsulfanyl)ethanone
CID 104752304
tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate
CID 116687281
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
tert-butyl 2-[(2S)-1-methylpiperidin-2-yl]acetate
CID 134905805
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
tert-butyl N-(2-cyclopentyl-2-oxoethyl)-N-ethylcarbamate
CID 165468490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate (CID 116687313) is tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate is CC(C)(C)OC(=O)CSCC(=O)C1CCCC1.
What is the InChIKey of tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate?
The InChIKey is YUJHUMAZSYBNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-13(2,3)16-12(15)9-17-8-11(14)10-6-4-5-7-10/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate?
tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate has a molecular weight of 258.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate is sourced from PubChem (CID 116687313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).