furan-2-ylmethyl 2-acetylsulfanylacetate

C9H10O4S — CID 139696753

IUPACfuran-2-ylmethyl 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)OCc1ccco1
InChIInChI=1S/C9H10O4S/c1-7(10)14-6-9(11)13-5-8-3-2-4-12-8/h2-4H,5-6H2,1H3
InChIKeyUUFMHXUCBGCWED-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.60
Rot. Bonds4

About furan-2-ylmethyl 2-acetylsulfanylacetate

furan-2-ylmethyl 2-acetylsulfanylacetate (PubChem CID 139696753) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is furan-2-ylmethyl 2-acetylsulfanylacetate.

Molecular Properties

Compound Namefuran-2-ylmethyl 2-acetylsulfanylacetate
PubChem CID139696753
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Namefuran-2-ylmethyl 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)OCc1ccco1
InChIInChI=1S/C9H10O4S/c1-7(10)14-6-9(11)13-5-8-3-2-4-12-8/h2-4H,5-6H2,1H3
InChIKeyUUFMHXUCBGCWED-UHFFFAOYSA-N
XLogP1.60
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

furan-2-ylmethyl 2-methoxyacetate
CID 134852986
furan-2-ylmethyl 2-(methylamino)acetate
CID 70320956
furan-2-ylmethyl 5-hydroxy-4-oxopentanoate
CID 174653423
4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate
CID 101447383
furan-2-ylmethyl 4-sulfanylbutanoate
CID 89395798
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
CID 10467102
furan-2-ylmethyl 4-(methoxycarbonylamino)butanoate
CID 164839099
furan-2-ylmethyl prop-2-enoate;hydron
CID 174819627
N-(furan-2-ylmethoxy)-2-methylprop-2-enamide
CID 134839007
furan-2-ylmethyl pent-2-enoate
CID 140682231
furan-2-ylmethyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 174830614
benzyl 2-(furan-2-yl)acetate
CID 11447250

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 2-acetylsulfanylacetate?
The IUPAC name of furan-2-ylmethyl 2-acetylsulfanylacetate (CID 139696753) is furan-2-ylmethyl 2-acetylsulfanylacetate.
What is the SMILES notation for furan-2-ylmethyl 2-acetylsulfanylacetate?
The canonical SMILES for furan-2-ylmethyl 2-acetylsulfanylacetate is CC(=O)SCC(=O)OCc1ccco1.
What is the InChIKey of furan-2-ylmethyl 2-acetylsulfanylacetate?
The InChIKey is UUFMHXUCBGCWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-7(10)14-6-9(11)13-5-8-3-2-4-12-8/h2-4H,5-6H2,1H3.
What are the key properties of furan-2-ylmethyl 2-acetylsulfanylacetate?
furan-2-ylmethyl 2-acetylsulfanylacetate has a molecular weight of 214.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 2-acetylsulfanylacetate is sourced from PubChem (CID 139696753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).