2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene

C16H12BrClS — CID 114021666

IUPAC2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene
SMILESCc1ccc(C(Cl)c2csc(Br)c2)c2ccccc12
InChIInChI=1S/C16H12BrClS/c1-10-6-7-14(13-5-3-2-4-12(10)13)16(18)11-8-15(17)19-9-11/h2-9,16H,1H3
InChIKeyVAPYXMGPWIQUDJ-UHFFFAOYSA-N
MW351.70 g/mol
LogP6.30
Rot. Bonds2

About 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene

2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene (PubChem CID 114021666) has the molecular formula C16H12BrClS and a molecular weight of 351.70 g/mol. Its IUPAC name is 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene
PubChem CID114021666
Molecular FormulaC16H12BrClS
Molecular Weight351.70 g/mol
Exact Mass349.95
IUPAC Name2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene
SMILESCc1ccc(C(Cl)c2csc(Br)c2)c2ccccc12
InChIInChI=1S/C16H12BrClS/c1-10-6-7-14(13-5-3-2-4-12(10)13)16(18)11-8-15(17)19-9-11/h2-9,16H,1H3
InChIKeyVAPYXMGPWIQUDJ-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.70
LogP ≤ 56.30
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

4-[chloro-(4-methylnaphthalen-1-yl)methyl]-2-methylfuran
CID 114822588
4-[(4-bromonaphthalen-1-yl)-chloromethyl]-2-iodothiophene
CID 79683678
1-[chloro-(3-chloro-4-fluorophenyl)methyl]-4-methylnaphthalene
CID 82876216
1-[chloro-(2-chloro-4-methylphenyl)methyl]-4-methylnaphthalene
CID 106863171
2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene
CID 107964452
1-bromo-4-[chloro-(3,5-dibromophenyl)methyl]naphthalene
CID 107980964
2-bromo-4-[chloro-(2,5-dichlorophenyl)methyl]thiophene
CID 107964544
1-[chloro-(2-methylsulfanylphenyl)methyl]-4-methylnaphthalene
CID 79212013
1-(5-iodothiophen-3-yl)-N-methyl-1-(4-methylnaphthalen-1-yl)methanamine
CID 79693205
2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene
CID 103404811
1-[chloro-(3,5-dibromophenyl)methyl]-4-fluoronaphthalene
CID 107980937
1-[chloro-(3-chloro-2-methylphenyl)methyl]-4-methylnaphthalene
CID 107099272

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene?
The IUPAC name of 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene (CID 114021666) is 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene.
What is the SMILES notation for 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene?
The canonical SMILES for 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene is Cc1ccc(C(Cl)c2csc(Br)c2)c2ccccc12.
What is the InChIKey of 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene?
The InChIKey is VAPYXMGPWIQUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClS/c1-10-6-7-14(13-5-3-2-4-12(10)13)16(18)11-8-15(17)19-9-11/h2-9,16H,1H3.
What are the key properties of 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene?
2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene has a molecular weight of 351.70 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene is sourced from PubChem (CID 114021666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).