thiophen-2-ylmethyl 2-acetylsulfanylacetate

C9H10O3S2 — CID 139696751

IUPACthiophen-2-ylmethyl 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)OCc1cccs1
InChIInChI=1S/C9H10O3S2/c1-7(10)14-6-9(11)12-5-8-3-2-4-13-8/h2-4H,5-6H2,1H3
InChIKeyRJGRXCFYMISJHE-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.07
Rot. Bonds4

About thiophen-2-ylmethyl 2-acetylsulfanylacetate

thiophen-2-ylmethyl 2-acetylsulfanylacetate (PubChem CID 139696751) has the molecular formula C9H10O3S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-acetylsulfanylacetate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-acetylsulfanylacetate
PubChem CID139696751
Molecular FormulaC9H10O3S2
Molecular Weight230.31 g/mol
Exact Mass230.01
IUPAC Namethiophen-2-ylmethyl 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)OCc1cccs1
InChIInChI=1S/C9H10O3S2/c1-7(10)14-6-9(11)12-5-8-3-2-4-13-8/h2-4H,5-6H2,1H3
InChIKeyRJGRXCFYMISJHE-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.07
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

thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
thiophen-2-ylmethyl dodecanoate
CID 139970081
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
CID 104503252
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
thiophen-2-ylmethyl 2-(5-amino-2-pyridinyl)acetate
CID 107339983
ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
ethyl acetate;2-(methoxymethyl)thiophene
CID 174707277
thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
CID 60554352
thiophen-2-ylmethyl 3-(4-methylanilino)propanoate
CID 60717468
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-acetylsulfanylacetate?
The IUPAC name of thiophen-2-ylmethyl 2-acetylsulfanylacetate (CID 139696751) is thiophen-2-ylmethyl 2-acetylsulfanylacetate.
What is the SMILES notation for thiophen-2-ylmethyl 2-acetylsulfanylacetate?
The canonical SMILES for thiophen-2-ylmethyl 2-acetylsulfanylacetate is CC(=O)SCC(=O)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl 2-acetylsulfanylacetate?
The InChIKey is RJGRXCFYMISJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S2/c1-7(10)14-6-9(11)12-5-8-3-2-4-13-8/h2-4H,5-6H2,1H3.
What are the key properties of thiophen-2-ylmethyl 2-acetylsulfanylacetate?
thiophen-2-ylmethyl 2-acetylsulfanylacetate has a molecular weight of 230.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-acetylsulfanylacetate is sourced from PubChem (CID 139696751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).