1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene

C16H17BrOS — CID 79217159

IUPAC1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
SMILESCCOc1ccc(C(Br)c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H17BrOS/c1-3-18-14-8-4-12(5-9-14)16(17)13-6-10-15(19-2)11-7-13/h4-11,16H,3H2,1-2H3
InChIKeyJEFRDGMSKDPAFY-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.29
Rot. Bonds5

About 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene

1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene (PubChem CID 79217159) has the molecular formula C16H17BrOS and a molecular weight of 337.28 g/mol. Its IUPAC name is 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
PubChem CID79217159
Molecular FormulaC16H17BrOS
Molecular Weight337.28 g/mol
Exact Mass336.02
IUPAC Name1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
SMILESCCOc1ccc(C(Br)c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H17BrOS/c1-3-18-14-8-4-12(5-9-14)16(17)13-6-10-15(19-2)11-7-13/h4-11,16H,3H2,1-2H3
InChIKeyJEFRDGMSKDPAFY-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene
CID 63437226
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880050
1-methylsulfanyl-4-[2-(4-methylsulfanylphenoxy)ethoxy]benzene
CID 70368066
4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63437396
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
3-[bromo-(4-ethoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442220
1-(1-bromo-2-methylbutyl)-4-ethoxybenzene
CID 63436936
1-(2-ethoxyethoxy)-4-methylsulfanylbenzene
CID 57317041
(4-ethoxyphenyl)-(4-ethylsulfanylphenyl)methanamine
CID 106848489

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene (CID 79217159) is 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene is CCOc1ccc(C(Br)c2ccc(SC)cc2)cc1.
What is the InChIKey of 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene?
The InChIKey is JEFRDGMSKDPAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrOS/c1-3-18-14-8-4-12(5-9-14)16(17)13-6-10-15(19-2)11-7-13/h4-11,16H,3H2,1-2H3.
What are the key properties of 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene?
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene has a molecular weight of 337.28 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 79217159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).