butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate

C12H22O4S — CID 115646715

IUPACbutyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
SMILESCCCCOC(=O)CSCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4S/c1-5-6-7-15-10(13)8-17-9-11(14)16-12(2,3)4/h5-9H2,1-4H3
InChIKeyXIHCMDXAMZHYJT-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.40
Rot. Bonds7

About butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate

butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate (PubChem CID 115646715) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
PubChem CID115646715
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namebutyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
SMILESCCCCOC(=O)CSCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4S/c1-5-6-7-15-10(13)8-17-9-11(14)16-12(2,3)4/h5-9H2,1-4H3
InChIKeyXIHCMDXAMZHYJT-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
CID 166810956
butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
CID 118981989
butyl 2-(2-oxoethylsulfanyl)acetate
CID 90706718
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738
butyl 2-(cyanomethylsulfanyl)acetate
CID 82531846
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 2-butanoylsulfanylacetate
CID 545929
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
tert-butyl heptyl carbonate
CID 14883661

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate?
The IUPAC name of butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate (CID 115646715) is butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate is CCCCOC(=O)CSCC(=O)OC(C)(C)C.
What is the InChIKey of butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate?
The InChIKey is XIHCMDXAMZHYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-5-6-7-15-10(13)8-17-9-11(14)16-12(2,3)4/h5-9H2,1-4H3.
What are the key properties of butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate?
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate has a molecular weight of 262.37 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 115646715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).