methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate

C15H19NO4S2 — CID 2820148

IUPACmethyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)c1sc(SC)c2c1CC(C)(C)CC2=NOC(C)=O
InChIInChI=1S/C15H19NO4S2/c1-8(17)20-16-10-7-15(2,3)6-9-11(10)14(21-5)22-12(9)13(18)19-4/h6-7H2,1-5H3
InChIKeyPVXKZDFNZXGJHJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.50
Rot. Bonds3

About methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate

methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2820148) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2820148
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Namemethyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCOC(=O)c1sc(SC)c2c1CC(C)(C)CC2=NOC(C)=O
InChIInChI=1S/C15H19NO4S2/c1-8(17)20-16-10-7-15(2,3)6-9-11(10)14(21-5)22-12(9)13(18)19-4/h6-7H2,1-5H3
InChIKeyPVXKZDFNZXGJHJ-UHFFFAOYSA-N
XLogP3.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2820148) is methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate is COC(=O)c1sc(SC)c2c1CC(C)(C)CC2=NOC(C)=O.
What is the InChIKey of methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is PVXKZDFNZXGJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-8(17)20-16-10-7-15(2,3)6-9-11(10)14(21-5)22-12(9)13(18)19-4/h6-7H2,1-5H3.
What are the key properties of methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate?
methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).