2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene

C12H10BrClS — CID 63441697

IUPAC2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene
SMILESCc1cccc(C(Br)c2ccc(Cl)s2)c1
InChIInChI=1S/C12H10BrClS/c1-8-3-2-4-9(7-8)12(13)10-5-6-11(14)15-10/h2-7,12H,1H3
InChIKeyACISXEPTFNXVLT-UHFFFAOYSA-N
MW301.64 g/mol
LogP5.19
Rot. Bonds2

About 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene

2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene (PubChem CID 63441697) has the molecular formula C12H10BrClS and a molecular weight of 301.64 g/mol. Its IUPAC name is 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene
PubChem CID63441697
Molecular FormulaC12H10BrClS
Molecular Weight301.64 g/mol
Exact Mass299.94
IUPAC Name2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene
SMILESCc1cccc(C(Br)c2ccc(Cl)s2)c1
InChIInChI=1S/C12H10BrClS/c1-8-3-2-4-9(7-8)12(13)10-5-6-11(14)15-10/h2-7,12H,1H3
InChIKeyACISXEPTFNXVLT-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.64
LogP ≤ 55.19
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-[bromo-(3-chlorophenyl)methyl]-5-methylthiophene
CID 63436095
2-[bromo-(3,5-difluorophenyl)methyl]-5-chlorothiophene
CID 63441429
5-[bromo-(5-chlorothiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764894
2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene
CID 79683516
2-[bromo-(3-bromo-5-fluorophenyl)methyl]-5-chlorothiophene
CID 63441337
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
2-(5-chlorothiophen-2-yl)-N-methyl-1-(3-methylphenyl)ethanamine
CID 55095022
2-bromo-5-[bromo-(3,5-dimethylphenyl)methyl]thiophene
CID 63444428
4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421
(5-bromothiophen-2-yl)-(3-methylphenyl)methanamine
CID 61102439
3-amino-2-(3-bromophenyl)-1-(5-chlorothiophen-2-yl)propan-1-ol
CID 65187605
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene?
The IUPAC name of 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene (CID 63441697) is 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene.
What is the SMILES notation for 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene?
The canonical SMILES for 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene is Cc1cccc(C(Br)c2ccc(Cl)s2)c1.
What is the InChIKey of 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene?
The InChIKey is ACISXEPTFNXVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClS/c1-8-3-2-4-9(7-8)12(13)10-5-6-11(14)15-10/h2-7,12H,1H3.
What are the key properties of 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene?
2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene has a molecular weight of 301.64 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-methylphenyl)methyl]-5-chlorothiophene is sourced from PubChem (CID 63441697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).