1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene

C17H19BrS — CID 143739419

IUPAC1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene
SMILESCCc1ccc(Cc2cc(C)c(SC)cc2Br)cc1
InChIInChI=1S/C17H19BrS/c1-4-13-5-7-14(8-6-13)10-15-9-12(2)17(19-3)11-16(15)18/h5-9,11H,4,10H2,1-3H3
InChIKeyXAVCQRQHKXGPGM-UHFFFAOYSA-N
MW335.31 g/mol
LogP5.63
Rot. Bonds4

About 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene

1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene (PubChem CID 143739419) has the molecular formula C17H19BrS and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene
PubChem CID143739419
Molecular FormulaC17H19BrS
Molecular Weight335.31 g/mol
Exact Mass334.04
IUPAC Name1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene
SMILESCCc1ccc(Cc2cc(C)c(SC)cc2Br)cc1
InChIInChI=1S/C17H19BrS/c1-4-13-5-7-14(8-6-13)10-15-9-12(2)17(19-3)11-16(15)18/h5-9,11H,4,10H2,1-3H3
InChIKeyXAVCQRQHKXGPGM-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-propan-2-yloxybenzene;ethane
CID 143739328
1-[(4-chlorophenyl)methyl]-2-ethyl-4-methyl-5-methylsulfanylbenzene
CID 143979582
1-[(4-ethylphenyl)methyl]-4-fluoro-2-methylbenzene
CID 142860311
1-bromo-5-cyclobutyloxy-2-[(4-ethylphenyl)methyl]-4-iodobenzene
CID 69260330
(2-bromo-5-iodo-4-methylsulfanylphenyl)-(4-ethylphenyl)methanone
CID 69261943
1-bromo-2-[(2-bromo-4,5-dimethylphenyl)methyl]-4,5-dimethylbenzene
CID 155667841
1-bromo-4,5-dimethoxy-2-[(4-methylphenyl)methyl]benzene
CID 10495980
4-bromo-1-(4-ethylphenyl)sulfanyl-2-methylbenzene
CID 91877718
1-bromo-2-ethyl-4,5-dimethylbenzene
CID 90213759
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
1-bromo-5-[(4-ethylphenyl)methyl]-4-methyl-2-phenylmethoxybenzene
CID 59243503
4-[(4-ethylphenyl)methyl]-2,5-dimethylpyridine
CID 12651222

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene?
The IUPAC name of 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene (CID 143739419) is 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene is CCc1ccc(Cc2cc(C)c(SC)cc2Br)cc1.
What is the InChIKey of 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene?
The InChIKey is XAVCQRQHKXGPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrS/c1-4-13-5-7-14(8-6-13)10-15-9-12(2)17(19-3)11-16(15)18/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene?
1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene has a molecular weight of 335.31 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(4-ethylphenyl)methyl]-4-methyl-5-methylsulfanylbenzene is sourced from PubChem (CID 143739419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).