2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene

C12H10BrClOS — CID 80531532

IUPAC2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
SMILESCOc1ccc(C(Br)c2sccc2Cl)cc1
InChIInChI=1S/C12H10BrClOS/c1-15-9-4-2-8(3-5-9)11(13)12-10(14)6-7-16-12/h2-7,11H,1H3
InChIKeyPOAHTNLXDWYUIB-UHFFFAOYSA-N
MW317.64 g/mol
LogP4.89
Rot. Bonds3

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

2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene (PubChem CID 80531532) has the molecular formula C12H10BrClOS and a molecular weight of 317.64 g/mol. Its IUPAC name is 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
PubChem CID80531532
Molecular FormulaC12H10BrClOS
Molecular Weight317.64 g/mol
Exact Mass315.93
IUPAC Name2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
SMILESCOc1ccc(C(Br)c2sccc2Cl)cc1
InChIInChI=1S/C12H10BrClOS/c1-15-9-4-2-8(3-5-9)11(13)12-10(14)6-7-16-12/h2-7,11H,1H3
InChIKeyPOAHTNLXDWYUIB-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

(3-chlorothiophen-2-yl)-(4-methoxyphenyl)methanamine
CID 80529927
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
CID 80642142
[(3-chlorothiophen-2-yl)-(4-methoxyphenyl)methyl]hydrazine
CID 105286186
2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
CID 80530329
2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
CID 63444838
2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene
CID 81324150
3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene
CID 80530344
3-bromo-2-[bromo-(3,5-dimethoxyphenyl)methyl]thiophene
CID 80536988
2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene
CID 63436956
4-bromo-2-[bromo-(4-methoxyphenyl)methyl]-1-chlorobenzene
CID 63437208
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene
CID 61096679

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene (CID 80531532) is 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene is COc1ccc(C(Br)c2sccc2Cl)cc1.
What is the InChIKey of 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene?
The InChIKey is POAHTNLXDWYUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClOS/c1-15-9-4-2-8(3-5-9)11(13)12-10(14)6-7-16-12/h2-7,11H,1H3.
What are the key properties of 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene?
2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene 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 2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 80531532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).