1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate

C15H24O5S2 — CID 11759842

IUPAC1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate
SMILESCCCCSC(=S)C(CCC(=O)OC)(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H24O5S2/c1-5-7-10-22-14(21)15(11(3)16,13(18)20-6-2)9-8-12(17)19-4/h5-10H2,1-4H3
InChIKeyMICAAKHLWPKRTE-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.94
Rot. Bonds10

About 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate

1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate (PubChem CID 11759842) has the molecular formula C15H24O5S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate
PubChem CID11759842
Molecular FormulaC15H24O5S2
Molecular Weight348.49 g/mol
Exact Mass348.11
IUPAC Name1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate
SMILESCCCCSC(=S)C(CCC(=O)OC)(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H24O5S2/c1-5-7-10-22-14(21)15(11(3)16,13(18)20-6-2)9-8-12(17)19-4/h5-10H2,1-4H3
InChIKeyMICAAKHLWPKRTE-UHFFFAOYSA-N
XLogP2.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylate
CID 57164692
diethyl 2,6-dimethyl-4-oxotetrahydro-2H-thiopyran-3,5-dicarboxylate
CID 4337865
Ethyl 1-butylsulfanylcarbothioyl-2-oxocyclopentane-1-carboxylate
CID 11000726
Ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate
CID 86023825
diethyl (2S,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92140734
diethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260244
diethyl (2R,3S,5S,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260609
diethyl (2R,3S,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260612
diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92836097
Ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469686
Ethyl 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469835
Ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate
CID 114268762

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate (CID 11759842) is 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate is CCCCSC(=S)C(CCC(=O)OC)(C(C)=O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate?
The InChIKey is MICAAKHLWPKRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S2/c1-5-7-10-22-14(21)15(11(3)16,13(18)20-6-2)9-8-12(17)19-4/h5-10H2,1-4H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate?
1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate has a molecular weight of 348.49 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate is sourced from PubChem (CID 11759842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).