ethyl 4-(2-fluorophenyl)sulfanylbutanoate

C12H15FO2S — CID 78846357

IUPACethyl 4-(2-fluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccccc1F
InChIInChI=1S/C12H15FO2S/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyBGFZCVJNPXRVFT-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-(2-fluorophenyl)sulfanylbutanoate

ethyl 4-(2-fluorophenyl)sulfanylbutanoate (PubChem CID 78846357) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 4-(2-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-fluorophenyl)sulfanylbutanoate
PubChem CID78846357
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Nameethyl 4-(2-fluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1ccccc1F
InChIInChI=1S/C12H15FO2S/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyBGFZCVJNPXRVFT-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.26
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-ethylphenyl)sulfanylbutanoate
CID 86276482
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
2-methylsulfanylethyl 3-(2-fluorophenyl)sulfanylpropanoate
CID 78832599
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate
CID 50992625
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
CID 134060289
ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoate
CID 60718055
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
4-(2-fluorophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43411995

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluorophenyl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(2-fluorophenyl)sulfanylbutanoate (CID 78846357) is ethyl 4-(2-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(2-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(2-fluorophenyl)sulfanylbutanoate is CCOC(=O)CCCSc1ccccc1F.
What is the InChIKey of ethyl 4-(2-fluorophenyl)sulfanylbutanoate?
The InChIKey is BGFZCVJNPXRVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of ethyl 4-(2-fluorophenyl)sulfanylbutanoate?
ethyl 4-(2-fluorophenyl)sulfanylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 78846357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).