2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane

C18H15BrO2S — CID 21358872

IUPAC2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane
SMILESCc1ccc(-c2sc3ccccc3c2Br)cc1C1OCCO1
InChIInChI=1S/C18H15BrO2S/c1-11-6-7-12(10-14(11)18-20-8-9-21-18)17-16(19)13-4-2-3-5-15(13)22-17/h2-7,10,18H,8-9H2,1H3
InChIKeyDEMVJVARGSLWEM-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.68
Rot. Bonds2

About 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane

2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane (PubChem CID 21358872) has the molecular formula C18H15BrO2S and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane
PubChem CID21358872
Molecular FormulaC18H15BrO2S
Molecular Weight375.29 g/mol
Exact Mass374.00
IUPAC Name2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane
SMILESCc1ccc(-c2sc3ccccc3c2Br)cc1C1OCCO1
InChIInChI=1S/C18H15BrO2S/c1-11-6-7-12(10-14(11)18-20-8-9-21-18)17-16(19)13-4-2-3-5-15(13)22-17/h2-7,10,18H,8-9H2,1H3
InChIKeyDEMVJVARGSLWEM-UHFFFAOYSA-N
XLogP5.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane?
The IUPAC name of 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane (CID 21358872) is 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane?
The canonical SMILES for 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane is Cc1ccc(-c2sc3ccccc3c2Br)cc1C1OCCO1.
What is the InChIKey of 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane?
The InChIKey is DEMVJVARGSLWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2S/c1-11-6-7-12(10-14(11)18-20-8-9-21-18)17-16(19)13-4-2-3-5-15(13)22-17/h2-7,10,18H,8-9H2,1H3.
What are the key properties of 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane?
2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane has a molecular weight of 375.29 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-1-benzothiophen-2-yl)-2-methylphenyl]-1,3-dioxolane is sourced from PubChem (CID 21358872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).