ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate

C11H18O3S2 — CID 139880206

IUPACethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate
SMILESCCOC(=O)C1SC(C)CCC1SC(C)=O
InChIInChI=1S/C11H18O3S2/c1-4-14-11(13)10-9(16-8(3)12)6-5-7(2)15-10/h7,9-10H,4-6H2,1-3H3
InChIKeyIHXKAQYBWXDPEQ-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.48
Rot. Bonds3

About ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate

ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate (PubChem CID 139880206) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate
PubChem CID139880206
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Nameethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate
SMILESCCOC(=O)C1SC(C)CCC1SC(C)=O
InChIInChI=1S/C11H18O3S2/c1-4-14-11(13)10-9(16-8(3)12)6-5-7(2)15-10/h7,9-10H,4-6H2,1-3H3
InChIKeyIHXKAQYBWXDPEQ-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate?
The IUPAC name of ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate (CID 139880206) is ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate.
What is the SMILES notation for ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate?
The canonical SMILES for ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate is CCOC(=O)C1SC(C)CCC1SC(C)=O.
What is the InChIKey of ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate?
The InChIKey is IHXKAQYBWXDPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-4-14-11(13)10-9(16-8(3)12)6-5-7(2)15-10/h7,9-10H,4-6H2,1-3H3.
What are the key properties of ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate?
ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate has a molecular weight of 262.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate is sourced from PubChem (CID 139880206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).