3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene

C12H11BrS — CID 68857012

IUPAC3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene
SMILESC=C(C)c1cccc2c(Br)c(C)sc12
InChIInChI=1S/C12H11BrS/c1-7(2)9-5-4-6-10-11(13)8(3)14-12(9)10/h4-6H,1H2,2-3H3
InChIKeyGNTZGOYEHLXZKS-UHFFFAOYSA-N
MW267.19 g/mol
LogP5.01
Rot. Bonds1

About 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene

3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene (PubChem CID 68857012) has the molecular formula C12H11BrS and a molecular weight of 267.19 g/mol. Its IUPAC name is 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene
PubChem CID68857012
Molecular FormulaC12H11BrS
Molecular Weight267.19 g/mol
Exact Mass265.98
IUPAC Name3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene
SMILESC=C(C)c1cccc2c(Br)c(C)sc12
InChIInChI=1S/C12H11BrS/c1-7(2)9-5-4-6-10-11(13)8(3)14-12(9)10/h4-6H,1H2,2-3H3
InChIKeyGNTZGOYEHLXZKS-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.19
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene?
The IUPAC name of 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene (CID 68857012) is 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene?
The canonical SMILES for 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene is C=C(C)c1cccc2c(Br)c(C)sc12.
What is the InChIKey of 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene?
The InChIKey is GNTZGOYEHLXZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrS/c1-7(2)9-5-4-6-10-11(13)8(3)14-12(9)10/h4-6H,1H2,2-3H3.
What are the key properties of 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene?
3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene has a molecular weight of 267.19 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-7-prop-1-en-2-yl-1-benzothiophene is sourced from PubChem (CID 68857012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).