2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene

C15H15BrS — CID 60626405

IUPAC2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(SCc2ccccc2Br)c1
InChIInChI=1S/C15H15BrS/c1-11-7-8-12(2)15(9-11)17-10-13-5-3-4-6-14(13)16/h3-9H,10H2,1-2H3
InChIKeyCCWXFSBUUKUFFJ-UHFFFAOYSA-N
MW307.26 g/mol
LogP5.36
Rot. Bonds3

About 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene

2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene (PubChem CID 60626405) has the molecular formula C15H15BrS and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
PubChem CID60626405
Molecular FormulaC15H15BrS
Molecular Weight307.26 g/mol
Exact Mass306.01
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(SCc2ccccc2Br)c1
InChIInChI=1S/C15H15BrS/c1-11-7-8-12(2)15(9-11)17-10-13-5-3-4-6-14(13)16/h3-9H,10H2,1-2H3
InChIKeyCCWXFSBUUKUFFJ-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(2-bromophenyl)-2-(2,5-dimethylphenyl)sulfanylethanone
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2-chloro-3-[(2,5-dimethylphenyl)sulfanylmethyl]quinoline
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2-[(2,5-dimethylphenyl)sulfanylmethyl]pyridine
CID 52562461
1-(2-bromophenyl)-3-(2,5-dimethylphenyl)-N-methylpropan-2-amine
CID 63420181
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
CID 66050801
4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400
4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine
CID 155544268
1-bromo-2-(methylsulfanylmethyl)benzene
CID 4108138
2-(2,5-dimethylphenyl)sulfanyl-1-phenylethanamine
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2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene (CID 60626405) is 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene is Cc1ccc(C)c(SCc2ccccc2Br)c1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene?
The InChIKey is CCWXFSBUUKUFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrS/c1-11-7-8-12(2)15(9-11)17-10-13-5-3-4-6-14(13)16/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene?
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene has a molecular weight of 307.26 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene is sourced from PubChem (CID 60626405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).