tert-butyl 2-butanoylsulfanylacetate

C10H18O3S — CID 545929

IUPACtert-butyl 2-butanoylsulfanylacetate
SMILESCCCC(=O)SCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3S/c1-5-6-9(12)14-7-8(11)13-10(2,3)4/h5-7H2,1-4H3
InChIKeyCRAANFJZDIXOMZ-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl 2-butanoylsulfanylacetate

tert-butyl 2-butanoylsulfanylacetate (PubChem CID 545929) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is tert-butyl 2-butanoylsulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-butanoylsulfanylacetate
PubChem CID545929
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nametert-butyl 2-butanoylsulfanylacetate
SMILESCCCC(=O)SCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3S/c1-5-6-9(12)14-7-8(11)13-10(2,3)4/h5-7H2,1-4H3
InChIKeyCRAANFJZDIXOMZ-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
ditert-butyl pentanedioate
CID 3016405
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
S-(2-oxobutyl) butanethioate
CID 551284
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl 6-oxotetradecanoate
CID 134901927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butanoylsulfanylacetate?
The IUPAC name of tert-butyl 2-butanoylsulfanylacetate (CID 545929) is tert-butyl 2-butanoylsulfanylacetate.
What is the SMILES notation for tert-butyl 2-butanoylsulfanylacetate?
The canonical SMILES for tert-butyl 2-butanoylsulfanylacetate is CCCC(=O)SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butanoylsulfanylacetate?
The InChIKey is CRAANFJZDIXOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-5-6-9(12)14-7-8(11)13-10(2,3)4/h5-7H2,1-4H3.
What are the key properties of tert-butyl 2-butanoylsulfanylacetate?
tert-butyl 2-butanoylsulfanylacetate has a molecular weight of 218.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butanoylsulfanylacetate is sourced from PubChem (CID 545929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).