1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene

C12H19BrS — CID 144805202

IUPAC1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene
SMILESC=C.CC.CSc1cc(C)cc(Br)c1
InChIInChI=1S/C8H9BrS.C2H6.C2H4/c1-6-3-7(9)5-8(4-6)10-2;2*1-2/h3-5H,1-2H3;1-2H3;1-2H2
InChIKeyFIJRDYMWMJJORI-UHFFFAOYSA-N
MW275.26 g/mol
LogP5.31
Rot. Bonds1

About 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene

1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene (PubChem CID 144805202) has the molecular formula C12H19BrS and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene.

Molecular Properties

Compound Name1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene
PubChem CID144805202
Molecular FormulaC12H19BrS
Molecular Weight275.26 g/mol
Exact Mass274.04
IUPAC Name1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene
SMILESC=C.CC.CSc1cc(C)cc(Br)c1
InChIInChI=1S/C8H9BrS.C2H6.C2H4/c1-6-3-7(9)5-8(4-6)10-2;2*1-2/h3-5H,1-2H3;1-2H3;1-2H2
InChIKeyFIJRDYMWMJJORI-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.26
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3,5-dimethylbenzene;ethane
CID 144646164
N-(3-bromo-5-methylphenyl)sulfanylmethanamine
CID 166983055
1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
N-(3-bromo-5-methylphenyl)sulfanylethanamine
CID 166983128
ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene
CID 143780161
1-methyl-3-methylsulfanyl-5-prop-1-en-2-ylbenzene
CID 129287205
N-methoxy-3-methyl-5-methylsulfanylaniline
CID 143858418
1-bromo-3-ethoxy-5-methylsulfanylbenzene
CID 164894269
1-bromo-3-methylsulfanylbenzene
CID 2735627
1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene
CID 121227926
1-bromo-3-ethyl-5-methylbenzene;ethane
CID 142064327
1-bromo-3-(2-methoxyethoxy)-5-methylsulfanylbenzene
CID 162523352

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene?
The IUPAC name of 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene (CID 144805202) is 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene.
What is the SMILES notation for 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene?
The canonical SMILES for 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene is C=C.CC.CSc1cc(C)cc(Br)c1.
What is the InChIKey of 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene?
The InChIKey is FIJRDYMWMJJORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrS.C2H6.C2H4/c1-6-3-7(9)5-8(4-6)10-2;2*1-2/h3-5H,1-2H3;1-2H3;1-2H2.
What are the key properties of 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene?
1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene has a molecular weight of 275.26 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-5-methylsulfanylbenzene;ethane;ethene is sourced from PubChem (CID 144805202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).