1-bromo-2,3-dimethyl-4-methylsulfanylbenzene

C9H11BrS — CID 18757276

IUPAC1-bromo-2,3-dimethyl-4-methylsulfanylbenzene
SMILESCSc1ccc(Br)c(C)c1C
InChIInChI=1S/C9H11BrS/c1-6-7(2)9(11-3)5-4-8(6)10/h4-5H,1-3H3
InChIKeyBKSDMXBOYOULTG-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.79
Rot. Bonds1

About 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene

1-bromo-2,3-dimethyl-4-methylsulfanylbenzene (PubChem CID 18757276) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-2,3-dimethyl-4-methylsulfanylbenzene
PubChem CID18757276
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name1-bromo-2,3-dimethyl-4-methylsulfanylbenzene
SMILESCSc1ccc(Br)c(C)c1C
InChIInChI=1S/C9H11BrS/c1-6-7(2)9(11-3)5-4-8(6)10/h4-5H,1-3H3
InChIKeyBKSDMXBOYOULTG-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Bromo-2,3,4,5-tetrahydro-1-benzothiepin
CID 19935454
4-Bromo-2,3-dimethylbenzene-1-sulfonyl chloride
CID 22889238
1-Bromo-4-(methylsulfanyl)naphthalene
CID 12357823
2,3-Dimethyl-4-methylsulfonylbromobenzene
CID 18757252
1-Bromo-2-methyl-4-(methylsulfinyl)benzene
CID 53242597
2-Bromomethyl-3-methyl-4-methylsulfonyl-1-bromo benzene
CID 67351545
4-Bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene
CID 89418851
3-Bromomethyl-2-methyl-4-methylsulfonyl-1-bromobenzene
CID 129881089
1-Bromo-4-(difluoromethylsulfanyl)naphthalene
CID 162538868
(4-Bromo-2-fluoro-5-methylphenyl)(methyl)sulfane
CID 66674996
(4-Bromo-5-fluoro-2-methylphenyl)(methyl)sulfane
CID 67469729
1-Bromo-5-(difluoromethyl)-2-methyl-4-methylsulfanylbenzene
CID 167528135

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene?
The IUPAC name of 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene (CID 18757276) is 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene is CSc1ccc(Br)c(C)c1C.
What is the InChIKey of 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene?
The InChIKey is BKSDMXBOYOULTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-6-7(2)9(11-3)5-4-8(6)10/h4-5H,1-3H3.
What are the key properties of 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene?
1-bromo-2,3-dimethyl-4-methylsulfanylbenzene has a molecular weight of 231.16 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dimethyl-4-methylsulfanylbenzene is sourced from PubChem (CID 18757276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).