2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene

C19H21BrS — CID 79205663

IUPAC2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene
SMILESCCC(CBr)(CC1Cc2ccccc2S1)c1ccccc1
InChIInChI=1S/C19H21BrS/c1-2-19(14-20,16-9-4-3-5-10-16)13-17-12-15-8-6-7-11-18(15)21-17/h3-11,17H,2,12-14H2,1H3
InChIKeyPQRHDHMUNOFQTI-UHFFFAOYSA-N
MW361.35 g/mol
LogP5.84
Rot. Bonds5

About 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene

2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79205663) has the molecular formula C19H21BrS and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene
PubChem CID79205663
Molecular FormulaC19H21BrS
Molecular Weight361.35 g/mol
Exact Mass360.05
IUPAC Name2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene
SMILESCCC(CBr)(CC1Cc2ccccc2S1)c1ccccc1
InChIInChI=1S/C19H21BrS/c1-2-19(14-20,16-9-4-3-5-10-16)13-17-12-15-8-6-7-11-18(15)21-17/h3-11,17H,2,12-14H2,1H3
InChIKeyPQRHDHMUNOFQTI-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 55.84
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 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene (CID 79205663) is 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene is CCC(CBr)(CC1Cc2ccccc2S1)c1ccccc1.
What is the InChIKey of 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is PQRHDHMUNOFQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrS/c1-2-19(14-20,16-9-4-3-5-10-16)13-17-12-15-8-6-7-11-18(15)21-17/h3-11,17H,2,12-14H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene?
2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 361.35 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79205663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).