2-bromo-1-ethyl-4-methylsulfanylbenzene

C9H11BrS — CID 91880744

IUPAC2-bromo-1-ethyl-4-methylsulfanylbenzene
SMILESCCc1ccc(SC)cc1Br
InChIInChI=1S/C9H11BrS/c1-3-7-4-5-8(11-2)6-9(7)10/h4-6H,3H2,1-2H3
InChIKeyZIZXTSLGYXMQEH-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.73
Rot. Bonds2

About 2-bromo-1-ethyl-4-methylsulfanylbenzene

2-bromo-1-ethyl-4-methylsulfanylbenzene (PubChem CID 91880744) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 2-bromo-1-ethyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name2-bromo-1-ethyl-4-methylsulfanylbenzene
PubChem CID91880744
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name2-bromo-1-ethyl-4-methylsulfanylbenzene
SMILESCCc1ccc(SC)cc1Br
InChIInChI=1S/C9H11BrS/c1-3-7-4-5-8(11-2)6-9(7)10/h4-6H,3H2,1-2H3
InChIKeyZIZXTSLGYXMQEH-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
3-(2-bromo-4-methylsulfanylphenyl)propan-1-ol
CID 154110714
2-bromo-1-fluoro-4-methylsulfanylbenzene
CID 83409864
1-(2-ethyl-4-methylsulfanylphenyl)-N,N-dimethylmethanamine
CID 143321759
2-bromo-1-iodo-4-methylsulfanylbenzene
CID 91880740
3-bromo-4-ethylbenzenethiol
CID 91873957
2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile
CID 91881729
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
N-(2-ethyl-5-methylsulfanylphenyl)acetamide
CID 91881108
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethyl-4-methylsulfanylbenzene?
The IUPAC name of 2-bromo-1-ethyl-4-methylsulfanylbenzene (CID 91880744) is 2-bromo-1-ethyl-4-methylsulfanylbenzene.
What is the SMILES notation for 2-bromo-1-ethyl-4-methylsulfanylbenzene?
The canonical SMILES for 2-bromo-1-ethyl-4-methylsulfanylbenzene is CCc1ccc(SC)cc1Br.
What is the InChIKey of 2-bromo-1-ethyl-4-methylsulfanylbenzene?
The InChIKey is ZIZXTSLGYXMQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-3-7-4-5-8(11-2)6-9(7)10/h4-6H,3H2,1-2H3.
What are the key properties of 2-bromo-1-ethyl-4-methylsulfanylbenzene?
2-bromo-1-ethyl-4-methylsulfanylbenzene has a molecular weight of 231.16 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethyl-4-methylsulfanylbenzene is sourced from PubChem (CID 91880744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).