4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde

C12H15BrOS — CID 107761228

IUPAC4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde
SMILESCC(C)CCSc1cc(Br)ccc1C=O
InChIInChI=1S/C12H15BrOS/c1-9(2)5-6-15-12-7-11(13)4-3-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyCKDMFEOFVPVNCB-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.40
Rot. Bonds5

About 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde

4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde (PubChem CID 107761228) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde
PubChem CID107761228
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde
SMILESCC(C)CCSc1cc(Br)ccc1C=O
InChIInChI=1S/C12H15BrOS/c1-9(2)5-6-15-12-7-11(13)4-3-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyCKDMFEOFVPVNCB-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857454
1-[4-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750897
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761231
1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750896
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
CID 63534448
4-bromo-2-[methyl(3-methylbutyl)amino]benzaldehyde
CID 61428831
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol
CID 158377147
4-bromo-2-(1-oxopropan-2-yl)benzaldehyde
CID 134640143
4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde
CID 55239331

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde?
The IUPAC name of 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde (CID 107761228) is 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde?
The canonical SMILES for 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde is CC(C)CCSc1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde?
The InChIKey is CKDMFEOFVPVNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-9(2)5-6-15-12-7-11(13)4-3-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde?
4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde has a molecular weight of 287.22 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde is sourced from PubChem (CID 107761228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).