4-bromo-2-methylsulfanylbenzaldehyde

C8H7BrOS — CID 59251276

IUPAC4-bromo-2-methylsulfanylbenzaldehyde
SMILESCSc1cc(Br)ccc1C=O
InChIInChI=1S/C8H7BrOS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
InChIKeyQIXIWZNICPQRQP-UHFFFAOYSA-N
MW231.11 g/mol
LogP2.98
Rot. Bonds2

About 4-bromo-2-methylsulfanylbenzaldehyde

4-bromo-2-methylsulfanylbenzaldehyde (PubChem CID 59251276) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is 4-bromo-2-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-methylsulfanylbenzaldehyde
PubChem CID59251276
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name4-bromo-2-methylsulfanylbenzaldehyde
SMILESCSc1cc(Br)ccc1C=O
InChIInChI=1S/C8H7BrOS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
InChIKeyQIXIWZNICPQRQP-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 52.98
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

2-(Methylthio)benzaldehyde
CID 286443
4-Bromo-2-(methylsulfonyl)benzaldehyde
CID 2761076
S-methyl p-bromobenzothioat
CID 12656733
S-ethyl 4-bromobenzenecarbothioate
CID 101505469
4-Bromo-2-(propan-2-ylsulfanyl)benzaldehyde
CID 63803394
2-Bromo-5-(methylsulfanyl)benzaldehyde
CID 131445684
S-phenyl 4-bromobenzothioate
CID 4507864
2-(4-Bromophenyl)sulfanylbenzaldehyde
CID 15132122
7-Bromothiochroman-4-one
CID 22335735
4-Bromo-2,5-bis(hexylthio)benzaldehyde
CID 49842931
6-bromobenzo[b]thiophen-3(2H)-one
CID 58731164
5-Bromo-2-propan-2-ylsulfanylbenzaldehyde
CID 108275038

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylsulfanylbenzaldehyde?
The IUPAC name of 4-bromo-2-methylsulfanylbenzaldehyde (CID 59251276) is 4-bromo-2-methylsulfanylbenzaldehyde.
What is the SMILES notation for 4-bromo-2-methylsulfanylbenzaldehyde?
The canonical SMILES for 4-bromo-2-methylsulfanylbenzaldehyde is CSc1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-methylsulfanylbenzaldehyde?
The InChIKey is QIXIWZNICPQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3.
What are the key properties of 4-bromo-2-methylsulfanylbenzaldehyde?
4-bromo-2-methylsulfanylbenzaldehyde has a molecular weight of 231.11 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfanylbenzaldehyde is sourced from PubChem (CID 59251276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).