2-(2-iodo-5-sulfanylphenyl)propanal

C9H9IOS — CID 134639371

IUPAC2-(2-iodo-5-sulfanylphenyl)propanal
SMILESCC(C=O)c1cc(S)ccc1I
InChIInChI=1S/C9H9IOS/c1-6(5-11)8-4-7(12)2-3-9(8)10/h2-6,12H,1H3
InChIKeyPEROGGFOICZNSK-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.88
Rot. Bonds2

About 2-(2-iodo-5-sulfanylphenyl)propanal

2-(2-iodo-5-sulfanylphenyl)propanal (PubChem CID 134639371) has the molecular formula C9H9IOS and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-(2-iodo-5-sulfanylphenyl)propanal.

Molecular Properties

Compound Name2-(2-iodo-5-sulfanylphenyl)propanal
PubChem CID134639371
Molecular FormulaC9H9IOS
Molecular Weight292.14 g/mol
Exact Mass291.94
IUPAC Name2-(2-iodo-5-sulfanylphenyl)propanal
SMILESCC(C=O)c1cc(S)ccc1I
InChIInChI=1S/C9H9IOS/c1-6(5-11)8-4-7(12)2-3-9(8)10/h2-6,12H,1H3
InChIKeyPEROGGFOICZNSK-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(bromomethyl)-4-sulfanylphenyl]propanal
CID 134639361
2-[2-(difluoromethoxy)-5-sulfanylphenyl]propanal
CID 134639707
2-(4-sulfanylphenyl)propanal
CID 134639265
2-(4-amino-2-iodophenyl)propanal
CID 134639886
4-iodo-3-propan-2-ylbenzaldehyde
CID 22259703
2-(4-ethyl-2-iodophenyl)propanal
CID 134639689
2-[2,3-bis(sulfanyl)phenyl]propanal
CID 134639273
1,4-diiodo-2-propan-2-ylbenzene
CID 71000258
2-[2-(chloromethyl)-3-iodophenyl]propanal
CID 134639770
2-(3-fluoro-2-sulfanylphenyl)propanal
CID 134640182
2-(4-amino-3-iodophenyl)propanal
CID 134639971

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-5-sulfanylphenyl)propanal?
The IUPAC name of 2-(2-iodo-5-sulfanylphenyl)propanal (CID 134639371) is 2-(2-iodo-5-sulfanylphenyl)propanal.
What is the SMILES notation for 2-(2-iodo-5-sulfanylphenyl)propanal?
The canonical SMILES for 2-(2-iodo-5-sulfanylphenyl)propanal is CC(C=O)c1cc(S)ccc1I.
What is the InChIKey of 2-(2-iodo-5-sulfanylphenyl)propanal?
The InChIKey is PEROGGFOICZNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IOS/c1-6(5-11)8-4-7(12)2-3-9(8)10/h2-6,12H,1H3.
What are the key properties of 2-(2-iodo-5-sulfanylphenyl)propanal?
2-(2-iodo-5-sulfanylphenyl)propanal has a molecular weight of 292.14 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-5-sulfanylphenyl)propanal is sourced from PubChem (CID 134639371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).