propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C15H20O3S2 — CID 2820176

IUPACpropan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCSc1sc(C(=O)OC(C)C)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H20O3S2/c1-8(2)18-13(17)12-9-6-15(3,4)7-10(16)11(9)14(19-5)20-12/h8H,6-7H2,1-5H3
InChIKeyNZGARRAKJJDGBH-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.19
Rot. Bonds3

About propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2820176) has the molecular formula C15H20O3S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2820176
Molecular FormulaC15H20O3S2
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Namepropan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCSc1sc(C(=O)OC(C)C)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H20O3S2/c1-8(2)18-13(17)12-9-6-15(3,4)7-10(16)11(9)14(19-5)20-12/h8H,6-7H2,1-5H3
InChIKeyNZGARRAKJJDGBH-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2820176) is propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CSc1sc(C(=O)OC(C)C)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is NZGARRAKJJDGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S2/c1-8(2)18-13(17)12-9-6-15(3,4)7-10(16)11(9)14(19-5)20-12/h8H,6-7H2,1-5H3.
What are the key properties of propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).