2-bromo-5-methylsulfanylbenzaldehyde

C8H7BrOS — CID 131445684

IUPAC2-bromo-5-methylsulfanylbenzaldehyde
SMILESCSc1ccc(Br)c(C=O)c1
InChIInChI=1S/C8H7BrOS/c1-11-7-2-3-8(9)6(4-7)5-10/h2-5H,1H3
InChIKeyDSRWGPFPQVOGMB-UHFFFAOYSA-N
MW231.11 g/mol
LogP2.98
Rot. Bonds2

About 2-bromo-5-methylsulfanylbenzaldehyde

2-bromo-5-methylsulfanylbenzaldehyde (PubChem CID 131445684) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is 2-bromo-5-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-bromo-5-methylsulfanylbenzaldehyde
PubChem CID131445684
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name2-bromo-5-methylsulfanylbenzaldehyde
SMILESCSc1ccc(Br)c(C=O)c1
InChIInChI=1S/C8H7BrOS/c1-11-7-2-3-8(9)6(4-7)5-10/h2-5H,1H3
InChIKeyDSRWGPFPQVOGMB-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

Benzenecarbothioic acid, S-(4-bromophenyl) ester
CID 34164
3-(Methylsulfanyl)benzaldehyde
CID 12721171
4-Bromo-2-(methylsulfanyl)benzaldehyde
CID 59251276
4-Bromo-2-(propan-2-ylsulfanyl)benzaldehyde
CID 63803394
2-(4-Bromophenyl)sulfanylbenzaldehyde
CID 15132122
5-Bromo-2-propan-2-ylsulfanylbenzaldehyde
CID 108275038
2-Bromo-3-fluoro-6-methylsulfanylbenzaldehyde
CID 118165075
6-Bromo-2,4-difluoro-3-(trimethyl-lambda4-sulfanyl)benzaldehyde
CID 156855521
4-Bromo-3-fluoro-2-(methylthio)benzaldehyde
CID 164894723
2-Bromo-4-(3,3,4,4,5,5-hexafluorohexylsulfanyl)benzaldehyde
CID 167167531
2-Bromo-5-(trifluoromethylsulfanyl)benzaldehyde
CID 169095213
2-Bromo-1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]ethanone
CID 178605996

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylsulfanylbenzaldehyde?
The IUPAC name of 2-bromo-5-methylsulfanylbenzaldehyde (CID 131445684) is 2-bromo-5-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-bromo-5-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-bromo-5-methylsulfanylbenzaldehyde is CSc1ccc(Br)c(C=O)c1.
What is the InChIKey of 2-bromo-5-methylsulfanylbenzaldehyde?
The InChIKey is DSRWGPFPQVOGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-11-7-2-3-8(9)6(4-7)5-10/h2-5H,1H3.
What are the key properties of 2-bromo-5-methylsulfanylbenzaldehyde?
2-bromo-5-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 2-bromo-5-methylsulfanylbenzaldehyde is sourced from PubChem (CID 131445684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).