butyl 2-(2-oxoethylsulfanyl)acetate

C8H14O3S — CID 90706718

IUPACbutyl 2-(2-oxoethylsulfanyl)acetate
SMILESCCCCOC(=O)CSCC=O
InChIInChI=1S/C8H14O3S/c1-2-3-5-11-8(10)7-12-6-4-9/h4H,2-3,5-7H2,1H3
InChIKeyGMRPPVKJNILIFK-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.26
Rot. Bonds7

About butyl 2-(2-oxoethylsulfanyl)acetate

butyl 2-(2-oxoethylsulfanyl)acetate (PubChem CID 90706718) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is butyl 2-(2-oxoethylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-oxoethylsulfanyl)acetate
PubChem CID90706718
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namebutyl 2-(2-oxoethylsulfanyl)acetate
SMILESCCCCOC(=O)CSCC=O
InChIInChI=1S/C8H14O3S/c1-2-3-5-11-8(10)7-12-6-4-9/h4H,2-3,5-7H2,1H3
InChIKeyGMRPPVKJNILIFK-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
CID 118981989
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
butyl 2-(cyanomethylsulfanyl)acetate
CID 82531846
butyl 2-(3,3-difluoropropylsulfanyl)acetate
CID 123472024
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
butyl 2-(octylamino)acetate
CID 115567498
butyl 3-prop-2-enylsulfanylpropanoate
CID 534800
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222
2-(2-butoxy-2-oxoethyl)sulfanylbutanoic acid
CID 105352762
dibutyl heptadecanedioate
CID 87117348
butyl 2-(methylamino)acetate;methane
CID 157477406

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-oxoethylsulfanyl)acetate?
The IUPAC name of butyl 2-(2-oxoethylsulfanyl)acetate (CID 90706718) is butyl 2-(2-oxoethylsulfanyl)acetate.
What is the SMILES notation for butyl 2-(2-oxoethylsulfanyl)acetate?
The canonical SMILES for butyl 2-(2-oxoethylsulfanyl)acetate is CCCCOC(=O)CSCC=O.
What is the InChIKey of butyl 2-(2-oxoethylsulfanyl)acetate?
The InChIKey is GMRPPVKJNILIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-3-5-11-8(10)7-12-6-4-9/h4H,2-3,5-7H2,1H3.
What are the key properties of butyl 2-(2-oxoethylsulfanyl)acetate?
butyl 2-(2-oxoethylsulfanyl)acetate has a molecular weight of 190.26 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-oxoethylsulfanyl)acetate is sourced from PubChem (CID 90706718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).