2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene

C12H15BrO2S — CID 167808848

IUPAC2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene
SMILESCc1ccc(CS(=O)(=O)CC2CC2)cc1Br
InChIInChI=1S/C12H15BrO2S/c1-9-2-3-11(6-12(9)13)8-16(14,15)7-10-4-5-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyJVMFKXSSVWXZJK-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.08
Rot. Bonds4

About 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene

2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene (PubChem CID 167808848) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene
PubChem CID167808848
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene
SMILESCc1ccc(CS(=O)(=O)CC2CC2)cc1Br
InChIInChI=1S/C12H15BrO2S/c1-9-2-3-11(6-12(9)13)8-16(14,15)7-10-4-5-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyJVMFKXSSVWXZJK-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene?
The IUPAC name of 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene (CID 167808848) is 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene?
The canonical SMILES for 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene is Cc1ccc(CS(=O)(=O)CC2CC2)cc1Br.
What is the InChIKey of 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene?
The InChIKey is JVMFKXSSVWXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-9-2-3-11(6-12(9)13)8-16(14,15)7-10-4-5-10/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene?
2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene has a molecular weight of 303.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(cyclopropylmethylsulfonylmethyl)-1-methylbenzene is sourced from PubChem (CID 167808848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).