ethyl 4-(4-methylphenyl)sulfanylbutanoate

C13H18O2S — CID 13142857

IUPACethyl 4-(4-methylphenyl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-3-15-13(14)5-4-10-16-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3
InChIKeyBONCMXTYXVHXNM-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.43
Rot. Bonds6

About ethyl 4-(4-methylphenyl)sulfanylbutanoate

ethyl 4-(4-methylphenyl)sulfanylbutanoate (PubChem CID 13142857) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfanylbutanoate
PubChem CID13142857
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nameethyl 4-(4-methylphenyl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-3-15-13(14)5-4-10-16-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3
InChIKeyBONCMXTYXVHXNM-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
ethyl 6-(4-formylphenyl)sulfanylhexanoate
CID 113384677
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191756
methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfanylbutanoate (CID 13142857) is ethyl 4-(4-methylphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfanylbutanoate is CCOC(=O)CCCSc1ccc(C)cc1.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfanylbutanoate?
The InChIKey is BONCMXTYXVHXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-15-13(14)5-4-10-16-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)sulfanylbutanoate?
ethyl 4-(4-methylphenyl)sulfanylbutanoate has a molecular weight of 238.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfanylbutanoate is sourced from PubChem (CID 13142857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).