2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

C17H19BrS — CID 63438098

IUPAC2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCc1ccc(C(Br)c2cc3c(s2)CCCC3)c(C)c1
InChIInChI=1S/C17H19BrS/c1-11-7-8-14(12(2)9-11)17(18)16-10-13-5-3-4-6-15(13)19-16/h7-10,17H,3-6H2,1-2H3
InChIKeyYKCIOWJRLVDYKF-UHFFFAOYSA-N
MW335.31 g/mol
LogP5.73
Rot. Bonds2

About 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 63438098) has the molecular formula C17H19BrS and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID63438098
Molecular FormulaC17H19BrS
Molecular Weight335.31 g/mol
Exact Mass334.04
IUPAC Name2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCc1ccc(C(Br)c2cc3c(s2)CCCC3)c(C)c1
InChIInChI=1S/C17H19BrS/c1-11-7-8-14(12(2)9-11)17(18)16-10-13-5-3-4-6-15(13)19-16/h7-10,17H,3-6H2,1-2H3
InChIKeyYKCIOWJRLVDYKF-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63430519
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79730614
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 65296618
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 106880069
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63443070
2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63444856
(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 115852609
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-(2,4,6-trimethylphenyl)methanol
CID 63426285
2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63441386
2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63436925
2-(2,5-dimethylphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63527279
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115852483

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 63438098) is 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is Cc1ccc(C(Br)c2cc3c(s2)CCCC3)c(C)c1.
What is the InChIKey of 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is YKCIOWJRLVDYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrS/c1-11-7-8-14(12(2)9-11)17(18)16-10-13-5-3-4-6-15(13)19-16/h7-10,17H,3-6H2,1-2H3.
What are the key properties of 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 335.31 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 63438098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).