3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene

C14H13BrCl2S — CID 79453261

IUPAC3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene
SMILESClCC(CCl)(Cc1ccsc1)c1ccccc1Br
InChIInChI=1S/C14H13BrCl2S/c15-13-4-2-1-3-12(13)14(9-16,10-17)7-11-5-6-18-8-11/h1-6,8H,7,9-10H2
InChIKeyLULAPAQLLFRXRV-UHFFFAOYSA-N
MW364.14 g/mol
LogP5.47
Rot. Bonds5

About 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene

3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene (PubChem CID 79453261) has the molecular formula C14H13BrCl2S and a molecular weight of 364.14 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene
PubChem CID79453261
Molecular FormulaC14H13BrCl2S
Molecular Weight364.14 g/mol
Exact Mass361.93
IUPAC Name3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene
SMILESClCC(CCl)(Cc1ccsc1)c1ccccc1Br
InChIInChI=1S/C14H13BrCl2S/c15-13-4-2-1-3-12(13)14(9-16,10-17)7-11-5-6-18-8-11/h1-6,8H,7,9-10H2
InChIKeyLULAPAQLLFRXRV-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.14
LogP ≤ 55.47
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

5-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-2-methyl-1,3-thiazole
CID 79453857
1-bromo-2-[1-chloro-2-(chloromethyl)-5,5-dimethylhexan-2-yl]benzene
CID 79453768
[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-trimethylsilane
CID 106324314
1-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-3-chloro-2-fluorobenzene
CID 102864007
2-(2-fluorophenyl)-1-thiophen-3-ylpropan-2-ol
CID 65144889
1-phenyl-2-(thiophen-3-ylmethyl)butan-2-amine
CID 79008468
3-[3-bromo-2-(bromomethyl)-2-methylpropyl]thiophene
CID 79453790
2-(3-chlorophenyl)-2-(thiophen-3-ylmethyl)propane-1,3-diol
CID 79447253
3-[4-chloro-3-(chloromethyl)-3-(4-chlorophenyl)butyl]thiophene
CID 79453047
2-methyl-3-(thiophen-3-ylmethyl)pentan-3-amine
CID 62622769
2-(3-bromophenyl)-1-thiophen-3-ylbutan-2-ol
CID 114079207
2-(4-bromophenyl)-1-thiophen-3-ylpropan-2-amine
CID 62622195

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene?
The IUPAC name of 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene (CID 79453261) is 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene.
What is the SMILES notation for 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene?
The canonical SMILES for 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene is ClCC(CCl)(Cc1ccsc1)c1ccccc1Br.
What is the InChIKey of 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene?
The InChIKey is LULAPAQLLFRXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2S/c15-13-4-2-1-3-12(13)14(9-16,10-17)7-11-5-6-18-8-11/h1-6,8H,7,9-10H2.
What are the key properties of 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene?
3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene has a molecular weight of 364.14 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)-3-chloro-2-(chloromethyl)propyl]thiophene is sourced from PubChem (CID 79453261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).