2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene

C17H14BrClS — CID 103404811

IUPAC2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Br)c2ccc(C)c3ccccc23)c1Cl
InChIInChI=1S/C17H14BrClS/c1-10-7-8-14(13-6-4-3-5-12(10)13)15(18)17-16(19)11(2)9-20-17/h3-9,15H,1-2H3
InChIKeyHARJNSADTRXVKS-UHFFFAOYSA-N
MW365.72 g/mol
LogP6.66
Rot. Bonds2

About 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene

2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene (PubChem CID 103404811) has the molecular formula C17H14BrClS and a molecular weight of 365.72 g/mol. Its IUPAC name is 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene
PubChem CID103404811
Molecular FormulaC17H14BrClS
Molecular Weight365.72 g/mol
Exact Mass363.97
IUPAC Name2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Br)c2ccc(C)c3ccccc23)c1Cl
InChIInChI=1S/C17H14BrClS/c1-10-7-8-14(13-6-4-3-5-12(10)13)15(18)17-16(19)11(2)9-20-17/h3-9,15H,1-2H3
InChIKeyHARJNSADTRXVKS-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.72
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene?
The IUPAC name of 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene (CID 103404811) is 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene.
What is the SMILES notation for 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene?
The canonical SMILES for 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene is Cc1csc(C(Br)c2ccc(C)c3ccccc23)c1Cl.
What is the InChIKey of 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene?
The InChIKey is HARJNSADTRXVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClS/c1-10-7-8-14(13-6-4-3-5-12(10)13)15(18)17-16(19)11(2)9-20-17/h3-9,15H,1-2H3.
What are the key properties of 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene?
2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene has a molecular weight of 365.72 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-methylnaphthalen-1-yl)methyl]-3-chloro-4-methylthiophene is sourced from PubChem (CID 103404811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).