2-[2,3-bis(sulfanyl)phenyl]propanal

C9H10OS2 — CID 134639273

IUPAC2-[2,3-bis(sulfanyl)phenyl]propanal
SMILESCC(C=O)c1cccc(S)c1S
InChIInChI=1S/C9H10OS2/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-6,11-12H,1H3
InChIKeyQDWRQORVIYHXTL-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.57
Rot. Bonds2

About 2-[2,3-bis(sulfanyl)phenyl]propanal

2-[2,3-bis(sulfanyl)phenyl]propanal (PubChem CID 134639273) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-[2,3-bis(sulfanyl)phenyl]propanal.

Molecular Properties

Compound Name2-[2,3-bis(sulfanyl)phenyl]propanal
PubChem CID134639273
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Name2-[2,3-bis(sulfanyl)phenyl]propanal
SMILESCC(C=O)c1cccc(S)c1S
InChIInChI=1S/C9H10OS2/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-6,11-12H,1H3
InChIKeyQDWRQORVIYHXTL-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-2-sulfanylphenyl)propanal
CID 134640182
2-(2-ethyl-3-sulfanylphenyl)propanal
CID 134639691
2-iodo-3-(1-oxopropan-2-yl)benzaldehyde
CID 134640100
2-(2-ethoxy-6-sulfanylphenyl)propanal
CID 134639561
2-anthracen-1-ylpropanal
CID 123532907
2-(3-ethyl-2-iodophenyl)propanal
CID 134639687
2-(2-chloro-3-ethylphenyl)propanal
CID 134639593
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156
2-bromo-6-(1-oxopropan-2-yl)benzonitrile
CID 134639612
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
2-[2-(chloromethyl)-3-iodophenyl]propanal
CID 134639770
2-(2-propan-2-ylphenyl)propanal;3-(4-propan-2-ylphenyl)propanal
CID 129248961

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(sulfanyl)phenyl]propanal?
The IUPAC name of 2-[2,3-bis(sulfanyl)phenyl]propanal (CID 134639273) is 2-[2,3-bis(sulfanyl)phenyl]propanal.
What is the SMILES notation for 2-[2,3-bis(sulfanyl)phenyl]propanal?
The canonical SMILES for 2-[2,3-bis(sulfanyl)phenyl]propanal is CC(C=O)c1cccc(S)c1S.
What is the InChIKey of 2-[2,3-bis(sulfanyl)phenyl]propanal?
The InChIKey is QDWRQORVIYHXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-6,11-12H,1H3.
What are the key properties of 2-[2,3-bis(sulfanyl)phenyl]propanal?
2-[2,3-bis(sulfanyl)phenyl]propanal has a molecular weight of 198.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(sulfanyl)phenyl]propanal is sourced from PubChem (CID 134639273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).