methyl 4-(3-formylphenyl)sulfanylbutanoate

C12H14O3S — CID 66355140

IUPACmethyl 4-(3-formylphenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1cccc(C=O)c1
InChIInChI=1S/C12H14O3S/c1-15-12(14)6-3-7-16-11-5-2-4-10(8-11)9-13/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyDYKFHWOQXIPHMI-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.54
Rot. Bonds6

About methyl 4-(3-formylphenyl)sulfanylbutanoate

methyl 4-(3-formylphenyl)sulfanylbutanoate (PubChem CID 66355140) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 4-(3-formylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3-formylphenyl)sulfanylbutanoate
PubChem CID66355140
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 4-(3-formylphenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1cccc(C=O)c1
InChIInChI=1S/C12H14O3S/c1-15-12(14)6-3-7-16-11-5-2-4-10(8-11)9-13/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyDYKFHWOQXIPHMI-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
CID 66355142
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
3-heptylsulfanylbenzaldehyde
CID 66355979
3-decylsulfanylbenzaldehyde
CID 66356420
2-(3-formylphenyl)sulfanyl-N-methylacetamide
CID 66356193
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
methyl 4-[(3-formylphenyl)sulfamoyl]butanoate
CID 106913005
3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 66354510

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-formylphenyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(3-formylphenyl)sulfanylbutanoate (CID 66355140) is methyl 4-(3-formylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(3-formylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(3-formylphenyl)sulfanylbutanoate is COC(=O)CCCSc1cccc(C=O)c1.
What is the InChIKey of methyl 4-(3-formylphenyl)sulfanylbutanoate?
The InChIKey is DYKFHWOQXIPHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-15-12(14)6-3-7-16-11-5-2-4-10(8-11)9-13/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of methyl 4-(3-formylphenyl)sulfanylbutanoate?
methyl 4-(3-formylphenyl)sulfanylbutanoate has a molecular weight of 238.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-formylphenyl)sulfanylbutanoate is sourced from PubChem (CID 66355140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).