3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene

C15H16BrClS — CID 66035727

IUPAC3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene
SMILESClCC(CCc1ccsc1)Cc1ccc(Br)cc1
InChIInChI=1S/C15H16BrClS/c16-15-5-3-12(4-6-15)9-14(10-17)2-1-13-7-8-18-11-13/h3-8,11,14H,1-2,9-10H2
InChIKeyFYFRKSUGVVCCQG-UHFFFAOYSA-N
MW343.72 g/mol
LogP5.54
Rot. Bonds6

About 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene

3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene (PubChem CID 66035727) has the molecular formula C15H16BrClS and a molecular weight of 343.72 g/mol. Its IUPAC name is 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene.

Molecular Properties

Compound Name3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene
PubChem CID66035727
Molecular FormulaC15H16BrClS
Molecular Weight343.72 g/mol
Exact Mass341.98
IUPAC Name3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene
SMILESClCC(CCc1ccsc1)Cc1ccc(Br)cc1
InChIInChI=1S/C15H16BrClS/c16-15-5-3-12(4-6-15)9-14(10-17)2-1-13-7-8-18-11-13/h3-8,11,14H,1-2,9-10H2
InChIKeyFYFRKSUGVVCCQG-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.72
LogP ≤ 55.54
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

3-[4-chloro-3-(chloromethyl)butyl]thiophene
CID 79448287
3-[2-(chloromethyl)pentyl]thiophene
CID 66036116
2-[(4-bromophenyl)methyl]-N-ethyl-3-thiophen-3-ylpropan-1-amine
CID 62516264
2-(4-bromophenyl)-1-thiophen-3-ylethanol
CID 60797618
1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene
CID 103985115
3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]thiophene
CID 66049250
4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
CID 66035939
1-bromo-4-(2,3-dichloropropyl)benzene
CID 86177885
N-[2-[(4-bromophenyl)methoxy]ethyl]-2-thiophen-3-ylethanamine
CID 82825014
1-(5-bromo-2-chlorophenyl)-N-ethyl-3-thiophen-3-ylpropan-1-amine
CID 115857164
3-(2-ethylbutyl)thiophene
CID 89133993
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene
CID 66036170

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene?
The IUPAC name of 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene (CID 66035727) is 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene.
What is the SMILES notation for 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene?
The canonical SMILES for 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene is ClCC(CCc1ccsc1)Cc1ccc(Br)cc1.
What is the InChIKey of 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene?
The InChIKey is FYFRKSUGVVCCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClS/c16-15-5-3-12(4-6-15)9-14(10-17)2-1-13-7-8-18-11-13/h3-8,11,14H,1-2,9-10H2.
What are the key properties of 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene?
3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene has a molecular weight of 343.72 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromophenyl)methyl]-4-chlorobutyl]thiophene is sourced from PubChem (CID 66035727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).