3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde

C10H9BrOS — CID 169456350

IUPAC3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde
SMILESO=Cc1cc(Br)cc(C=CCS)c1
InChIInChI=1S/C10H9BrOS/c11-10-5-8(2-1-3-13)4-9(6-10)7-12/h1-2,4-7,13H,3H2
InChIKeyYGVBJTQNWGMHIN-UHFFFAOYSA-N
MW257.15 g/mol
LogP3.20
Rot. Bonds3

About 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde

3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde (PubChem CID 169456350) has the molecular formula C10H9BrOS and a molecular weight of 257.15 g/mol. Its IUPAC name is 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde
PubChem CID169456350
Molecular FormulaC10H9BrOS
Molecular Weight257.15 g/mol
Exact Mass255.96
IUPAC Name3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde
SMILESO=Cc1cc(Br)cc(C=CCS)c1
InChIInChI=1S/C10H9BrOS/c11-10-5-8(2-1-3-13)4-9(6-10)7-12/h1-2,4-7,13H,3H2
InChIKeyYGVBJTQNWGMHIN-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminoprop-1-enyl)-5-bromobenzaldehyde
CID 169464639
3,5-dibromobenzaldehyde;ethane
CID 145297632
3-(3-bromoprop-1-enyl)-5-fluorobenzaldehyde
CID 169475387
3-amino-5-bromobenzaldehyde
CID 53441955
3-(4-bromo-3,5-dimethoxyphenyl)prop-2-ene-1-thiol
CID 169456373
3-bromo-5-methanimidoylbenzaldehyde
CID 139323082
3-(aminomethyl)-5-bromobenzaldehyde
CID 174575341
3-(3-bromoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde
CID 169476273
3-(3-aminoprop-1-enyl)-5-fluorobenzaldehyde
CID 169463470
6-(3-sulfanylprop-1-enyl)pyridine-3-carbaldehyde
CID 169454911
3-bromo-5-methylbenzaldehyde;ethane-1,2-diol
CID 175049873
3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170479239

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde?
The IUPAC name of 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde (CID 169456350) is 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde.
What is the SMILES notation for 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde?
The canonical SMILES for 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde is O=Cc1cc(Br)cc(C=CCS)c1.
What is the InChIKey of 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde?
The InChIKey is YGVBJTQNWGMHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS/c11-10-5-8(2-1-3-13)4-9(6-10)7-12/h1-2,4-7,13H,3H2.
What are the key properties of 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde?
3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde has a molecular weight of 257.15 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-sulfanylprop-1-enyl)benzaldehyde is sourced from PubChem (CID 169456350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).