3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene

C12H10BrClOS — CID 61098604

IUPAC3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Br)c2ccsc2)c(Cl)c1
InChIInChI=1S/C12H10BrClOS/c1-15-9-2-3-10(11(14)6-9)12(13)8-4-5-16-7-8/h2-7,12H,1H3
InChIKeyIJYCOPXGENXTHD-UHFFFAOYSA-N
MW317.64 g/mol
LogP4.89
Rot. Bonds3

About 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene

3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene (PubChem CID 61098604) has the molecular formula C12H10BrClOS and a molecular weight of 317.64 g/mol. Its IUPAC name is 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
PubChem CID61098604
Molecular FormulaC12H10BrClOS
Molecular Weight317.64 g/mol
Exact Mass315.93
IUPAC Name3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Br)c2ccsc2)c(Cl)c1
InChIInChI=1S/C12H10BrClOS/c1-15-9-2-3-10(11(14)6-9)12(13)8-4-5-16-7-8/h2-7,12H,1H3
InChIKeyIJYCOPXGENXTHD-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.64
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 107964733
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
1-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443237
3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 61096009
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 63435890
1-[bromo-[3-(difluoromethoxy)phenyl]methyl]-2-chloro-4-methoxybenzene
CID 63442982
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-3-ethylthiophene
CID 79975691
5-[bromo-(2-chloro-4-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745326
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 65311705
1-[bromo-(2,5-dimethylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443615

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene?
The IUPAC name of 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene (CID 61098604) is 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene.
What is the SMILES notation for 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene?
The canonical SMILES for 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene is COc1ccc(C(Br)c2ccsc2)c(Cl)c1.
What is the InChIKey of 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene?
The InChIKey is IJYCOPXGENXTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClOS/c1-15-9-2-3-10(11(14)6-9)12(13)8-4-5-16-7-8/h2-7,12H,1H3.
What are the key properties of 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene?
3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene has a molecular weight of 317.64 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene is sourced from PubChem (CID 61098604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).