propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate

C13H24O3S2 — CID 87830218

IUPACpropan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate
SMILESCCCSC(C(=O)OC(C)C)S(=O)C1CCCC1
InChIInChI=1S/C13H24O3S2/c1-4-9-17-13(12(14)16-10(2)3)18(15)11-7-5-6-8-11/h10-11,13H,4-9H2,1-3H3
InChIKeyVIUIVMKSPBIIAD-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.10
Rot. Bonds7

About propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate

propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate (PubChem CID 87830218) has the molecular formula C13H24O3S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate
PubChem CID87830218
Molecular FormulaC13H24O3S2
Molecular Weight292.47 g/mol
Exact Mass292.12
IUPAC Namepropan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate
SMILESCCCSC(C(=O)OC(C)C)S(=O)C1CCCC1
InChIInChI=1S/C13H24O3S2/c1-4-9-17-13(12(14)16-10(2)3)18(15)11-7-5-6-8-11/h10-11,13H,4-9H2,1-3H3
InChIKeyVIUIVMKSPBIIAD-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyclopentylsulfinylbutanoate
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ethyl 2-cyclopentylpropanoate
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propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
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3-cyclopentylsulfinylbutan-2-amine
CID 64655431
propan-2-yl 2-cyclopentyl-3-methoxypropanoate
CID 139783286
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
dipropan-2-yl 2-octylpropanedioate
CID 18370785
propan-2-yl 2-pentyloctanoate
CID 130235852
3-amino-2-cyclohexylsulfinylpropanoic acid
CID 64686700
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
dipropan-2-yl 2-(cyclopentylmethyl)butanedioate
CID 143172660
methyl 3-cycloheptylsulfinyl-2-methylpropanoate
CID 82930890

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate?
The IUPAC name of propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate (CID 87830218) is propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate.
What is the SMILES notation for propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate?
The canonical SMILES for propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate is CCCSC(C(=O)OC(C)C)S(=O)C1CCCC1.
What is the InChIKey of propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate?
The InChIKey is VIUIVMKSPBIIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S2/c1-4-9-17-13(12(14)16-10(2)3)18(15)11-7-5-6-8-11/h10-11,13H,4-9H2,1-3H3.
What are the key properties of propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate?
propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate has a molecular weight of 292.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyclopentylsulfinyl-2-propylsulfanylacetate is sourced from PubChem (CID 87830218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).