4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol

C16H16Br2O2S2 — CID 158377147

IUPAC4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol
SMILESCSc1cc(Br)ccc1C=O.CSc1cc(Br)ccc1CO
InChIInChI=1S/C8H9BrOS.C8H7BrOS/c2*1-11-8-4-7(9)3-2-6(8)5-10/h2-4,10H,5H2,1H3;2-5H,1H3
InChIKeyGVILLPPGBZGSBY-UHFFFAOYSA-N
MW464.24 g/mol
LogP5.65
Rot. Bonds4

About 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol

4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol (PubChem CID 158377147) has the molecular formula C16H16Br2O2S2 and a molecular weight of 464.24 g/mol. Its IUPAC name is 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol.

Molecular Properties

Compound Name4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol
PubChem CID158377147
Molecular FormulaC16H16Br2O2S2
Molecular Weight464.24 g/mol
Exact Mass461.90
IUPAC Name4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol
SMILESCSc1cc(Br)ccc1C=O.CSc1cc(Br)ccc1CO
InChIInChI=1S/C8H9BrOS.C8H7BrOS/c2*1-11-8-4-7(9)3-2-6(8)5-10/h2-4,10H,5H2,1H3;2-5H,1H3
InChIKeyGVILLPPGBZGSBY-UHFFFAOYSA-N
XLogP5.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.24
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-ethyl-2-methylsulfanylbenzene
CID 91880753
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol;4-bromo-2-methylsulfonylbenzaldehyde;1,1-dioxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-ol
CID 158206159
4-bromo-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761228
[2,4-bis(methylsulfanyl)phenyl]methanol
CID 54501035
4-bromo-2-(3-methoxypropylsulfanyl)benzaldehyde
CID 63857454
[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanol
CID 55237943
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
[4-bromo-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanol
CID 63835874
2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate
CID 172808153
[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methanol
CID 102926243
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol?
The IUPAC name of 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol (CID 158377147) is 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol.
What is the SMILES notation for 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol?
The canonical SMILES for 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol is CSc1cc(Br)ccc1C=O.CSc1cc(Br)ccc1CO.
What is the InChIKey of 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol?
The InChIKey is GVILLPPGBZGSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS.C8H7BrOS/c2*1-11-8-4-7(9)3-2-6(8)5-10/h2-4,10H,5H2,1H3;2-5H,1H3.
What are the key properties of 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol?
4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol has a molecular weight of 464.24 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfanylbenzaldehyde;(4-bromo-2-methylsulfanylphenyl)methanol is sourced from PubChem (CID 158377147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).