2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde

C12H15BrOS — CID 135387750

IUPAC2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde
SMILESCc1ccc(SC(C)(C)C)c(C=O)c1Br
InChIInChI=1S/C12H15BrOS/c1-8-5-6-10(15-12(2,3)4)9(7-14)11(8)13/h5-7H,1-4H3
InChIKeyBSNQHAPKTYWLBJ-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.46
Rot. Bonds2

About 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde

2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde (PubChem CID 135387750) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde
PubChem CID135387750
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde
SMILESCc1ccc(SC(C)(C)C)c(C=O)c1Br
InChIInChI=1S/C12H15BrOS/c1-8-5-6-10(15-12(2,3)4)9(7-14)11(8)13/h5-7H,1-4H3
InChIKeyBSNQHAPKTYWLBJ-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde?
The IUPAC name of 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde (CID 135387750) is 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde.
What is the SMILES notation for 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde?
The canonical SMILES for 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde is Cc1ccc(SC(C)(C)C)c(C=O)c1Br.
What is the InChIKey of 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde?
The InChIKey is BSNQHAPKTYWLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-8-5-6-10(15-12(2,3)4)9(7-14)11(8)13/h5-7H,1-4H3.
What are the key properties of 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde?
2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde has a molecular weight of 287.22 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-tert-butylsulfanyl-3-methylbenzaldehyde is sourced from PubChem (CID 135387750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).