ethyl 2-(3-formylphenyl)sulfanylbutanoate

C13H16O3S — CID 66354075

IUPACethyl 2-(3-formylphenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cccc(C=O)c1
InChIInChI=1S/C13H16O3S/c1-3-12(13(15)16-4-2)17-11-7-5-6-10(8-11)9-14/h5-9,12H,3-4H2,1-2H3
InChIKeyLBSYTBFZNDNEQI-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.93
Rot. Bonds6

About ethyl 2-(3-formylphenyl)sulfanylbutanoate

ethyl 2-(3-formylphenyl)sulfanylbutanoate (PubChem CID 66354075) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 2-(3-formylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-formylphenyl)sulfanylbutanoate
PubChem CID66354075
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 2-(3-formylphenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cccc(C=O)c1
InChIInChI=1S/C13H16O3S/c1-3-12(13(15)16-4-2)17-11-7-5-6-10(8-11)9-14/h5-9,12H,3-4H2,1-2H3
InChIKeyLBSYTBFZNDNEQI-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
methyl 2-(3-methylphenyl)sulfanylbutanoate
CID 54062372
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
ethyl (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoate
CID 864590
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164881
3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
CID 82365585
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate
CID 125472288
ethyl 2-thiophen-2-ylsulfanylbutanoate
CID 64661658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-formylphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(3-formylphenyl)sulfanylbutanoate (CID 66354075) is ethyl 2-(3-formylphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(3-formylphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(3-formylphenyl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1cccc(C=O)c1.
What is the InChIKey of ethyl 2-(3-formylphenyl)sulfanylbutanoate?
The InChIKey is LBSYTBFZNDNEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-12(13(15)16-4-2)17-11-7-5-6-10(8-11)9-14/h5-9,12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-formylphenyl)sulfanylbutanoate?
ethyl 2-(3-formylphenyl)sulfanylbutanoate has a molecular weight of 252.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-formylphenyl)sulfanylbutanoate is sourced from PubChem (CID 66354075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).