bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate

C25H24Br2O3S2 — CID 170775379

IUPACbis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate
SMILESCC(C)(Cc1cc2sccc2cc1Br)OC(=O)OC(C)(C)Cc1cc2sccc2cc1Br
InChIInChI=1S/C25H24Br2O3S2/c1-24(2,13-17-11-21-15(5-7-31-21)9-19(17)26)29-23(28)30-25(3,4)14-18-12-22-16(6-8-32-22)10-20(18)27/h5-12H,13-14H2,1-4H3
InChIKeyLHCUVEHLCMDWEW-UHFFFAOYSA-N
MW596.41 g/mol
LogP9.14
Rot. Bonds6

About bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate

bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate (PubChem CID 170775379) has the molecular formula C25H24Br2O3S2 and a molecular weight of 596.41 g/mol. Its IUPAC name is bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate.

Molecular Properties

Compound Namebis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate
PubChem CID170775379
Molecular FormulaC25H24Br2O3S2
Molecular Weight596.41 g/mol
Exact Mass593.95
IUPAC Namebis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate
SMILESCC(C)(Cc1cc2sccc2cc1Br)OC(=O)OC(C)(C)Cc1cc2sccc2cc1Br
InChIInChI=1S/C25H24Br2O3S2/c1-24(2,13-17-11-21-15(5-7-31-21)9-19(17)26)29-23(28)30-25(3,4)14-18-12-22-16(6-8-32-22)10-20(18)27/h5-12H,13-14H2,1-4H3
InChIKeyLHCUVEHLCMDWEW-UHFFFAOYSA-N
XLogP9.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.41
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate?
The IUPAC name of bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate (CID 170775379) is bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate.
What is the SMILES notation for bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate?
The canonical SMILES for bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate is CC(C)(Cc1cc2sccc2cc1Br)OC(=O)OC(C)(C)Cc1cc2sccc2cc1Br.
What is the InChIKey of bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate?
The InChIKey is LHCUVEHLCMDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2O3S2/c1-24(2,13-17-11-21-15(5-7-31-21)9-19(17)26)29-23(28)30-25(3,4)14-18-12-22-16(6-8-32-22)10-20(18)27/h5-12H,13-14H2,1-4H3.
What are the key properties of bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate?
bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate has a molecular weight of 596.41 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(5-bromo-1-benzothiophen-6-yl)-2-methylpropan-2-yl] carbonate is sourced from PubChem (CID 170775379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).