7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene

C18H23BrS — CID 81146586

IUPAC7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene
SMILESCC1CCC(C(C)(C)c2cccc3ccsc23)C(Br)C1
InChIInChI=1S/C18H23BrS/c1-12-7-8-14(16(19)11-12)18(2,3)15-6-4-5-13-9-10-20-17(13)15/h4-6,9-10,12,14,16H,7-8,11H2,1-3H3
InChIKeyQVQYIKOXWWTLPB-UHFFFAOYSA-N
MW351.35 g/mol
LogP6.38
Rot. Bonds2

About 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene

7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene (PubChem CID 81146586) has the molecular formula C18H23BrS and a molecular weight of 351.35 g/mol. Its IUPAC name is 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene.

Molecular Properties

Compound Name7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene
PubChem CID81146586
Molecular FormulaC18H23BrS
Molecular Weight351.35 g/mol
Exact Mass350.07
IUPAC Name7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene
SMILESCC1CCC(C(C)(C)c2cccc3ccsc23)C(Br)C1
InChIInChI=1S/C18H23BrS/c1-12-7-8-14(16(19)11-12)18(2,3)15-6-4-5-13-9-10-20-17(13)15/h4-6,9-10,12,14,16H,7-8,11H2,1-3H3
InChIKeyQVQYIKOXWWTLPB-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene?
The IUPAC name of 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene (CID 81146586) is 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene.
What is the SMILES notation for 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene?
The canonical SMILES for 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene is CC1CCC(C(C)(C)c2cccc3ccsc23)C(Br)C1.
What is the InChIKey of 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene?
The InChIKey is QVQYIKOXWWTLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrS/c1-12-7-8-14(16(19)11-12)18(2,3)15-6-4-5-13-9-10-20-17(13)15/h4-6,9-10,12,14,16H,7-8,11H2,1-3H3.
What are the key properties of 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene?
7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene has a molecular weight of 351.35 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-bromo-4-methylcyclohexyl)propan-2-yl]-1-benzothiophene is sourced from PubChem (CID 81146586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).