2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene

C12H17BrOS — CID 60675101

IUPAC2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
SMILESCOc1ccc(CSC(C)(C)C)cc1Br
InChIInChI=1S/C12H17BrOS/c1-12(2,3)15-8-9-5-6-11(14-4)10(13)7-9/h5-7H,8H2,1-4H3
InChIKeyMEXVUYALRZHPAU-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.49
Rot. Bonds3

About 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene

2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene (PubChem CID 60675101) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
PubChem CID60675101
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene
SMILESCOc1ccc(CSC(C)(C)C)cc1Br
InChIInChI=1S/C12H17BrOS/c1-12(2,3)15-8-9-5-6-11(14-4)10(13)7-9/h5-7H,8H2,1-4H3
InChIKeyMEXVUYALRZHPAU-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene?
The IUPAC name of 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene (CID 60675101) is 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene is COc1ccc(CSC(C)(C)C)cc1Br.
What is the InChIKey of 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene?
The InChIKey is MEXVUYALRZHPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-12(2,3)15-8-9-5-6-11(14-4)10(13)7-9/h5-7H,8H2,1-4H3.
What are the key properties of 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene?
2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene has a molecular weight of 289.24 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(tert-butylsulfanylmethyl)-1-methoxybenzene is sourced from PubChem (CID 60675101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).