2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene

C10H13BrS — CID 164893605

IUPAC2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene
SMILESCSc1c(C)cc(C)c(Br)c1C
InChIInChI=1S/C10H13BrS/c1-6-5-7(2)10(12-4)8(3)9(6)11/h5H,1-4H3
InChIKeyJTFAMQFVZCXBAG-UHFFFAOYSA-N
MW245.18 g/mol
LogP4.10
Rot. Bonds1

About 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene

2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene (PubChem CID 164893605) has the molecular formula C10H13BrS and a molecular weight of 245.18 g/mol. Its IUPAC name is 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene
PubChem CID164893605
Molecular FormulaC10H13BrS
Molecular Weight245.18 g/mol
Exact Mass243.99
IUPAC Name2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene
SMILESCSc1c(C)cc(C)c(Br)c1C
InChIInChI=1S/C10H13BrS/c1-6-5-7(2)10(12-4)8(3)9(6)11/h5H,1-4H3
InChIKeyJTFAMQFVZCXBAG-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene?
The IUPAC name of 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene (CID 164893605) is 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene.
What is the SMILES notation for 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene?
The canonical SMILES for 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene is CSc1c(C)cc(C)c(Br)c1C.
What is the InChIKey of 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene?
The InChIKey is JTFAMQFVZCXBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-6-5-7(2)10(12-4)8(3)9(6)11/h5H,1-4H3.
What are the key properties of 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene?
2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene has a molecular weight of 245.18 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,5-trimethyl-4-methylsulfanylbenzene is sourced from PubChem (CID 164893605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).