ethyl 4-acetylsulfanylthiane-2-carboxylate

C10H16O3S2 — CID 139880196

IUPACethyl 4-acetylsulfanylthiane-2-carboxylate
SMILESCCOC(=O)C1CC(SC(C)=O)CCS1
InChIInChI=1S/C10H16O3S2/c1-3-13-10(12)9-6-8(4-5-14-9)15-7(2)11/h8-9H,3-6H2,1-2H3
InChIKeyFEFRXWLDDYOMRF-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.09
Rot. Bonds3

About ethyl 4-acetylsulfanylthiane-2-carboxylate

ethyl 4-acetylsulfanylthiane-2-carboxylate (PubChem CID 139880196) has the molecular formula C10H16O3S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 4-acetylsulfanylthiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetylsulfanylthiane-2-carboxylate
PubChem CID139880196
Molecular FormulaC10H16O3S2
Molecular Weight248.37 g/mol
Exact Mass248.05
IUPAC Nameethyl 4-acetylsulfanylthiane-2-carboxylate
SMILESCCOC(=O)C1CC(SC(C)=O)CCS1
InChIInChI=1S/C10H16O3S2/c1-3-13-10(12)9-6-8(4-5-14-9)15-7(2)11/h8-9H,3-6H2,1-2H3
InChIKeyFEFRXWLDDYOMRF-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.09
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

3-(Methylthio)propyl hexanoate
CID 46779102
(S)-3-Methylthiohexyl butyrate
CID 537755
(S)-3-Methylthiohexyl hexanoate
CID 543585
Methyl thiane-2-carboxylate
CID 57159271
7-Thia-15-pentadecanolide
CID 10634975
Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
Methyl 6-acetylsulfanylhexanoate
CID 44472838
Ethyl 6-(propylthio)hexanoate
CID 64294098
Ethyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87339605
Butyl 2-(6-fluorohexylsulfanyl)hexanoate
CID 87339634
Propyl 2-(4-fluorobutylsulfanyl)hexanoate
CID 87339687
Butyl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87339700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetylsulfanylthiane-2-carboxylate?
The IUPAC name of ethyl 4-acetylsulfanylthiane-2-carboxylate (CID 139880196) is ethyl 4-acetylsulfanylthiane-2-carboxylate.
What is the SMILES notation for ethyl 4-acetylsulfanylthiane-2-carboxylate?
The canonical SMILES for ethyl 4-acetylsulfanylthiane-2-carboxylate is CCOC(=O)C1CC(SC(C)=O)CCS1.
What is the InChIKey of ethyl 4-acetylsulfanylthiane-2-carboxylate?
The InChIKey is FEFRXWLDDYOMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S2/c1-3-13-10(12)9-6-8(4-5-14-9)15-7(2)11/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 4-acetylsulfanylthiane-2-carboxylate?
ethyl 4-acetylsulfanylthiane-2-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetylsulfanylthiane-2-carboxylate is sourced from PubChem (CID 139880196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).