2-(2-ethyl-3-sulfanylphenyl)propanal

C11H14OS — CID 134639691

IUPAC2-(2-ethyl-3-sulfanylphenyl)propanal
SMILESCCc1c(S)cccc1C(C)C=O
InChIInChI=1S/C11H14OS/c1-3-9-10(8(2)7-12)5-4-6-11(9)13/h4-8,13H,3H2,1-2H3
InChIKeyGABGIHBOOIZARG-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.84
Rot. Bonds3

About 2-(2-ethyl-3-sulfanylphenyl)propanal

2-(2-ethyl-3-sulfanylphenyl)propanal (PubChem CID 134639691) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-(2-ethyl-3-sulfanylphenyl)propanal.

Molecular Properties

Compound Name2-(2-ethyl-3-sulfanylphenyl)propanal
PubChem CID134639691
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2-(2-ethyl-3-sulfanylphenyl)propanal
SMILESCCc1c(S)cccc1C(C)C=O
InChIInChI=1S/C11H14OS/c1-3-9-10(8(2)7-12)5-4-6-11(9)13/h4-8,13H,3H2,1-2H3
InChIKeyGABGIHBOOIZARG-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.84
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

2-[2,3-bis(sulfanyl)phenyl]propanal
CID 134639273
2-(3-ethyl-2-iodophenyl)propanal
CID 134639687
2-(2-chloro-3-ethylphenyl)propanal
CID 134639593
2-(3-fluoro-2-sulfanylphenyl)propanal
CID 134640182
2-[2-(chloromethyl)-3-iodophenyl]propanal
CID 134639770
1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
CID 131093606
2-(2-ethoxy-6-sulfanylphenyl)propanal
CID 134639561
2-iodo-3-(1-oxopropan-2-yl)benzaldehyde
CID 134640100
2-[3-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639454
2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile
CID 134639504
2-anthracen-1-ylpropanal
CID 123532907
2-ethyl-3-(trifluoromethoxy)benzenethiol
CID 170999052

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-sulfanylphenyl)propanal?
The IUPAC name of 2-(2-ethyl-3-sulfanylphenyl)propanal (CID 134639691) is 2-(2-ethyl-3-sulfanylphenyl)propanal.
What is the SMILES notation for 2-(2-ethyl-3-sulfanylphenyl)propanal?
The canonical SMILES for 2-(2-ethyl-3-sulfanylphenyl)propanal is CCc1c(S)cccc1C(C)C=O.
What is the InChIKey of 2-(2-ethyl-3-sulfanylphenyl)propanal?
The InChIKey is GABGIHBOOIZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-3-9-10(8(2)7-12)5-4-6-11(9)13/h4-8,13H,3H2,1-2H3.
What are the key properties of 2-(2-ethyl-3-sulfanylphenyl)propanal?
2-(2-ethyl-3-sulfanylphenyl)propanal has a molecular weight of 194.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-sulfanylphenyl)propanal is sourced from PubChem (CID 134639691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).