ethyl 4-(2-ethylphenyl)sulfanylbutanoate

C14H20O2S — CID 86276482

IUPACethyl 4-(2-ethylphenyl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccccc1CC
InChIInChI=1S/C14H20O2S/c1-3-12-8-5-6-9-13(12)17-11-7-10-14(15)16-4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyKKFCQIPITVIWLM-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.68
Rot. Bonds7

About ethyl 4-(2-ethylphenyl)sulfanylbutanoate

ethyl 4-(2-ethylphenyl)sulfanylbutanoate (PubChem CID 86276482) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is ethyl 4-(2-ethylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-ethylphenyl)sulfanylbutanoate
PubChem CID86276482
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Nameethyl 4-(2-ethylphenyl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccccc1CC
InChIInChI=1S/C14H20O2S/c1-3-12-8-5-6-9-13(12)17-11-7-10-14(15)16-4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyKKFCQIPITVIWLM-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.68
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

ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
CID 134060289
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
CID 97354746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethylphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(2-ethylphenyl)sulfanylbutanoate (CID 86276482) is ethyl 4-(2-ethylphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(2-ethylphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(2-ethylphenyl)sulfanylbutanoate is CCOC(=O)CCCSc1ccccc1CC.
What is the InChIKey of ethyl 4-(2-ethylphenyl)sulfanylbutanoate?
The InChIKey is KKFCQIPITVIWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-3-12-8-5-6-9-13(12)17-11-7-10-14(15)16-4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of ethyl 4-(2-ethylphenyl)sulfanylbutanoate?
ethyl 4-(2-ethylphenyl)sulfanylbutanoate has a molecular weight of 252.38 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethylphenyl)sulfanylbutanoate is sourced from PubChem (CID 86276482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).