2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene

C14H13Br2ClOS — CID 104661972

IUPAC2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
SMILESCCCOc1ccc(C(Cl)c2ccc(Br)s2)cc1Br
InChIInChI=1S/C14H13Br2ClOS/c1-2-7-18-11-4-3-9(8-10(11)15)14(17)12-5-6-13(16)19-12/h3-6,8,14H,2,7H2,1H3
InChIKeyDYXQWYCUIONRSN-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.39
Rot. Bonds5

About 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene

2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene (PubChem CID 104661972) has the molecular formula C14H13Br2ClOS and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
PubChem CID104661972
Molecular FormulaC14H13Br2ClOS
Molecular Weight424.59 g/mol
Exact Mass421.87
IUPAC Name2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
SMILESCCCOc1ccc(C(Cl)c2ccc(Br)s2)cc1Br
InChIInChI=1S/C14H13Br2ClOS/c1-2-7-18-11-4-3-9(8-10(11)15)14(17)12-5-6-13(16)19-12/h3-6,8,14H,2,7H2,1H3
InChIKeyDYXQWYCUIONRSN-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.39
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-5-[[3-bromo-4-(2-methoxyethoxy)phenyl]-chloromethyl]thiophene
CID 104662253
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983638
(3-bromo-4-propoxyphenyl)-(5-chlorothiophen-2-yl)methanol
CID 104661241
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
CID 104662068
5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
CID 104662133
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 104662002
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
CID 104661943
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene?
The IUPAC name of 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene (CID 104661972) is 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene?
The canonical SMILES for 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene is CCCOc1ccc(C(Cl)c2ccc(Br)s2)cc1Br.
What is the InChIKey of 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene?
The InChIKey is DYXQWYCUIONRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2ClOS/c1-2-7-18-11-4-3-9(8-10(11)15)14(17)12-5-6-13(16)19-12/h3-6,8,14H,2,7H2,1H3.
What are the key properties of 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene?
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene has a molecular weight of 424.59 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 104661972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).