2-[2-(bromomethyl)-4-sulfanylphenyl]propanal

C10H11BrOS — CID 134639361

IUPAC2-[2-(bromomethyl)-4-sulfanylphenyl]propanal
SMILESCC(C=O)c1ccc(S)cc1CBr
InChIInChI=1S/C10H11BrOS/c1-7(6-12)10-3-2-9(13)4-8(10)5-11/h2-4,6-7,13H,5H2,1H3
InChIKeyIDIPNOTZUKDNPJ-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.17
Rot. Bonds3

About 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal

2-[2-(bromomethyl)-4-sulfanylphenyl]propanal (PubChem CID 134639361) has the molecular formula C10H11BrOS and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-sulfanylphenyl]propanal
PubChem CID134639361
Molecular FormulaC10H11BrOS
Molecular Weight259.17 g/mol
Exact Mass257.97
IUPAC Name2-[2-(bromomethyl)-4-sulfanylphenyl]propanal
SMILESCC(C=O)c1ccc(S)cc1CBr
InChIInChI=1S/C10H11BrOS/c1-7(6-12)10-3-2-9(13)4-8(10)5-11/h2-4,6-7,13H,5H2,1H3
InChIKeyIDIPNOTZUKDNPJ-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-5-sulfanylphenyl)propanal
CID 134639487
2-(2-iodo-5-sulfanylphenyl)propanal
CID 134639371
2-[2-(difluoromethoxy)-5-sulfanylphenyl]propanal
CID 134639707
2-(4-sulfanylphenyl)propanal
CID 134639265
1-[2-(bromomethyl)-5-sulfanylphenyl]propan-2-one
CID 130783028
2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
CID 134639958
2-[2,3-bis(sulfanyl)phenyl]propanal
CID 134639273
2-(2-ethyl-3-sulfanylphenyl)propanal
CID 134639691
2-(4-ethyl-2-iodophenyl)propanal
CID 134639689
2-ethylbenzene-1,4-dithiol
CID 67232753
2-(3-fluoro-2-sulfanylphenyl)propanal
CID 134640182
2-(4-amino-2-iodophenyl)propanal
CID 134639886

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal?
The IUPAC name of 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal (CID 134639361) is 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal.
What is the SMILES notation for 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal?
The canonical SMILES for 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal is CC(C=O)c1ccc(S)cc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal?
The InChIKey is IDIPNOTZUKDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrOS/c1-7(6-12)10-3-2-9(13)4-8(10)5-11/h2-4,6-7,13H,5H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal?
2-[2-(bromomethyl)-4-sulfanylphenyl]propanal has a molecular weight of 259.17 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-sulfanylphenyl]propanal is sourced from PubChem (CID 134639361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).