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

C11H7BrCl2S — CID 63798177

IUPAC3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene
SMILESClc1ccc(C(Cl)c2sccc2Br)cc1
InChIInChI=1S/C11H7BrCl2S/c12-9-5-6-15-11(9)10(14)7-1-3-8(13)4-2-7/h1-6,10H
InChIKeyXNZVPLUDZKVFPN-UHFFFAOYSA-N
MW322.05 g/mol
LogP5.49
Rot. Bonds2

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

3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene (PubChem CID 63798177) has the molecular formula C11H7BrCl2S and a molecular weight of 322.05 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene
PubChem CID63798177
Molecular FormulaC11H7BrCl2S
Molecular Weight322.05 g/mol
Exact Mass319.88
IUPAC Name3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene
SMILESClc1ccc(C(Cl)c2sccc2Br)cc1
InChIInChI=1S/C11H7BrCl2S/c12-9-5-6-15-11(9)10(14)7-1-3-8(13)4-2-7/h1-6,10H
InChIKeyXNZVPLUDZKVFPN-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.05
LogP ≤ 55.49
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

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CID 79747373
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CID 94201521
3-bromo-2-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
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3-bromo-2-[(2-bromo-6-fluorophenyl)-chloromethyl]thiophene
CID 114560720
3-bromo-2-[chloro-(2,5-dibromophenyl)methyl]thiophene
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2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 81476818
2-bromo-3-[(3-bromothiophen-2-yl)-chloromethyl]furan
CID 106855685
2,5-dibromo-3-[(3-bromothiophen-2-yl)-chloromethyl]thiophene
CID 63796992
3-chloro-2-[chloro-(4-iodophenyl)methyl]thiophene
CID 80530382
(3-bromothiophen-2-yl)-(4-propan-2-ylphenyl)methanamine
CID 63796873
3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene
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CID 80537402

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene (CID 63798177) is 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene is Clc1ccc(C(Cl)c2sccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene?
The InChIKey is XNZVPLUDZKVFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2S/c12-9-5-6-15-11(9)10(14)7-1-3-8(13)4-2-7/h1-6,10H.
What are the key properties of 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene?
3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene has a molecular weight of 322.05 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[chloro-(4-chlorophenyl)methyl]thiophene is sourced from PubChem (CID 63798177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).