benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C19H20O4S2 — CID 2820302

IUPACbenzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCS(=O)c1sc(C(=O)OCc2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H20O4S2/c1-19(2)9-13-15(14(20)10-19)18(25(3)22)24-16(13)17(21)23-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyOBDOIKIPBWAGKH-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.00
Rot. Bonds4

About benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2820302) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2820302
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Namebenzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCS(=O)c1sc(C(=O)OCc2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H20O4S2/c1-19(2)9-13-15(14(20)10-19)18(25(3)22)24-16(13)17(21)23-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyOBDOIKIPBWAGKH-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2820302) is benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CS(=O)c1sc(C(=O)OCc2ccccc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is OBDOIKIPBWAGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-19(2)9-13-15(14(20)10-19)18(25(3)22)24-16(13)17(21)23-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,6-dimethyl-3-methylsulfinyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).