1-bromo-4-methylbenzene;methylsulfinylmethane

C9H13BrOS — CID 68778706

IUPAC1-bromo-4-methylbenzene;methylsulfinylmethane
SMILESCS(C)=O.Cc1ccc(Br)cc1
InChIInChI=1S/C7H7Br.C2H6OS/c1-6-2-4-7(8)5-3-6;1-4(2)3/h2-5H,1H3;1-2H3
InChIKeySFZQTVUIIXWQPA-UHFFFAOYSA-N
MW249.17 g/mol
LogP2.75
Rot. Bonds

About 1-bromo-4-methylbenzene;methylsulfinylmethane

1-bromo-4-methylbenzene;methylsulfinylmethane (PubChem CID 68778706) has the molecular formula C9H13BrOS and a molecular weight of 249.17 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;methylsulfinylmethane.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;methylsulfinylmethane
PubChem CID68778706
Molecular FormulaC9H13BrOS
Molecular Weight249.17 g/mol
Exact Mass247.99
IUPAC Name1-bromo-4-methylbenzene;methylsulfinylmethane
SMILESCS(C)=O.Cc1ccc(Br)cc1
InChIInChI=1S/C7H7Br.C2H6OS/c1-6-2-4-7(8)5-3-6;1-4(2)3/h2-5H,1H3;1-2H3
InChIKeySFZQTVUIIXWQPA-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
magnesium;1-bromo-4-methylbenzene;hydride
CID 173035021
1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-methylphenyl)benzene
CID 132604288
1-bromo-4-methylsulfinylbenzene
CID 3013958
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
2-(4-bromophenyl)-5-(4-methylphenyl)thiophene
CID 174894366
CID 162214649
CID 162214649
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139072598
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;ethane
CID 144877768

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;methylsulfinylmethane?
The IUPAC name of 1-bromo-4-methylbenzene;methylsulfinylmethane (CID 68778706) is 1-bromo-4-methylbenzene;methylsulfinylmethane.
What is the SMILES notation for 1-bromo-4-methylbenzene;methylsulfinylmethane?
The canonical SMILES for 1-bromo-4-methylbenzene;methylsulfinylmethane is CS(C)=O.Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;methylsulfinylmethane?
The InChIKey is SFZQTVUIIXWQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br.C2H6OS/c1-6-2-4-7(8)5-3-6;1-4(2)3/h2-5H,1H3;1-2H3.
What are the key properties of 1-bromo-4-methylbenzene;methylsulfinylmethane?
1-bromo-4-methylbenzene;methylsulfinylmethane has a molecular weight of 249.17 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;methylsulfinylmethane is sourced from PubChem (CID 68778706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).