methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate

C9H10O3S2 — CID 11138963

IUPACmethyl 2-acetylsulfanyl-2-thiophen-3-ylacetate
SMILESCOC(=O)C(SC(C)=O)c1ccsc1
InChIInChI=1S/C9H10O3S2/c1-6(10)14-8(9(11)12-2)7-3-4-13-5-7/h3-5,8H,1-2H3
InChIKeyBADOYGMBWQCXNA-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate

methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate (PubChem CID 11138963) has the molecular formula C9H10O3S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namemethyl 2-acetylsulfanyl-2-thiophen-3-ylacetate
PubChem CID11138963
Molecular FormulaC9H10O3S2
Molecular Weight230.31 g/mol
Exact Mass230.01
IUPAC Namemethyl 2-acetylsulfanyl-2-thiophen-3-ylacetate
SMILESCOC(=O)C(SC(C)=O)c1ccsc1
InChIInChI=1S/C9H10O3S2/c1-6(10)14-8(9(11)12-2)7-3-4-13-5-7/h3-5,8H,1-2H3
InChIKeyBADOYGMBWQCXNA-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetylsulfanyl-2-(4-methoxyphenyl)acetate
CID 10934044
methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
methyl 2-(methylamino)-2-thiophen-3-ylacetate
CID 60787726
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
methyl 3-amino-2-hydroxy-3-thiophen-3-ylpropanoate
CID 19756647
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59948768
methyl (2S)-2-imidazo[1,2-a]pyrazin-8-ylsulfanyl-2-thiophen-3-ylacetate
CID 129432395
methyl (2R)-2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-thiophen-3-ylacetate
CID 124732403
methyl 2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-thiophen-3-ylacetate
CID 119051080
methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62089111
methyl 2-(2-methylpropylamino)-2-thiophen-3-ylacetate
CID 61002769
methyl 2-(cyclopropylamino)-2-thiophen-3-ylacetate
CID 60795530

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate?
The IUPAC name of methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate (CID 11138963) is methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate.
What is the SMILES notation for methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate?
The canonical SMILES for methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate is COC(=O)C(SC(C)=O)c1ccsc1.
What is the InChIKey of methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate?
The InChIKey is BADOYGMBWQCXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S2/c1-6(10)14-8(9(11)12-2)7-3-4-13-5-7/h3-5,8H,1-2H3.
What are the key properties of methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate?
methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate has a molecular weight of 230.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylsulfanyl-2-thiophen-3-ylacetate is sourced from PubChem (CID 11138963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).