4-bromo-1-ethyl-2-methylsulfanylbenzene

C9H11BrS — CID 91880753

IUPAC4-bromo-1-ethyl-2-methylsulfanylbenzene
SMILESCCc1ccc(Br)cc1SC
InChIInChI=1S/C9H11BrS/c1-3-7-4-5-8(10)6-9(7)11-2/h4-6H,3H2,1-2H3
InChIKeyLJEZWGVJISDFRT-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.73
Rot. Bonds2

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

4-bromo-1-ethyl-2-methylsulfanylbenzene (PubChem CID 91880753) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 4-bromo-1-ethyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name4-bromo-1-ethyl-2-methylsulfanylbenzene
PubChem CID91880753
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name4-bromo-1-ethyl-2-methylsulfanylbenzene
SMILESCCc1ccc(Br)cc1SC
InChIInChI=1S/C9H11BrS/c1-3-7-4-5-8(10)6-9(7)11-2/h4-6H,3H2,1-2H3
InChIKeyLJEZWGVJISDFRT-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-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol
CID 158377147
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877
1-(4-ethyl-3-methylsulfanylphenyl)propan-2-one
CID 118849286
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810
4-bromo-2-methylsulfanyl-1-methylsulfonylbenzene
CID 68517408
(4-bromo-2-ethylsulfanylphenyl)methanamine
CID 63805186
4-[bromo-(4-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319257
4-bromo-2-methylsulfanylbenzamide
CID 154647138

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-2-methylsulfanylbenzene?
The IUPAC name of 4-bromo-1-ethyl-2-methylsulfanylbenzene (CID 91880753) is 4-bromo-1-ethyl-2-methylsulfanylbenzene.
What is the SMILES notation for 4-bromo-1-ethyl-2-methylsulfanylbenzene?
The canonical SMILES for 4-bromo-1-ethyl-2-methylsulfanylbenzene is CCc1ccc(Br)cc1SC.
What is the InChIKey of 4-bromo-1-ethyl-2-methylsulfanylbenzene?
The InChIKey is LJEZWGVJISDFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-3-7-4-5-8(10)6-9(7)11-2/h4-6H,3H2,1-2H3.
What are the key properties of 4-bromo-1-ethyl-2-methylsulfanylbenzene?
4-bromo-1-ethyl-2-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 4-bromo-1-ethyl-2-methylsulfanylbenzene is sourced from PubChem (CID 91880753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).