ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate

C9H18O3S — CID 79176458

IUPACethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
SMILESCCOC(=O)CSCCC(C)(C)O
InChIInChI=1S/C9H18O3S/c1-4-12-8(10)7-13-6-5-9(2,3)11/h11H,4-7H2,1-3H3
InChIKeyMKWHKZAJSFUNLP-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.44
Rot. Bonds6

About ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate

ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate (PubChem CID 79176458) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
PubChem CID79176458
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Nameethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
SMILESCCOC(=O)CSCCC(C)(C)O
InChIInChI=1S/C9H18O3S/c1-4-12-8(10)7-13-6-5-9(2,3)11/h11H,4-7H2,1-3H3
InChIKeyMKWHKZAJSFUNLP-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(2-hydroxyethylsulfanyl)acetate
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ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
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ethyl 2-(6-fluorohexylsulfanyl)acetate
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ethyl 2-(2-phosphonooxyethylsulfanyl)acetate
CID 88896715
ethyl 2-(7-fluoroheptylsulfanyl)acetate
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ethyl 4,4-dihydroxypentanoate
CID 123268886
[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
CID 10680078
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
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ethyl 2-(trichloromethyldisulfanyl)acetate
CID 71373930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate (CID 79176458) is ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate is CCOC(=O)CSCCC(C)(C)O.
What is the InChIKey of ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate?
The InChIKey is MKWHKZAJSFUNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-12-8(10)7-13-6-5-9(2,3)11/h11H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate?
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate has a molecular weight of 206.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate is sourced from PubChem (CID 79176458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).