methyl 5-(2-fluorophenyl)sulfanylpentanoate

C12H15FO2S — CID 90703065

IUPACmethyl 5-(2-fluorophenyl)sulfanylpentanoate
SMILESCOC(=O)CCCCSc1ccccc1F
InChIInChI=1S/C12H15FO2S/c1-15-12(14)8-4-5-9-16-11-7-3-2-6-10(11)13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyMSANPHBDWQLQQF-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.26
Rot. Bonds6

About methyl 5-(2-fluorophenyl)sulfanylpentanoate

methyl 5-(2-fluorophenyl)sulfanylpentanoate (PubChem CID 90703065) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 5-(2-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 5-(2-fluorophenyl)sulfanylpentanoate
PubChem CID90703065
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Namemethyl 5-(2-fluorophenyl)sulfanylpentanoate
SMILESCOC(=O)CCCCSc1ccccc1F
InChIInChI=1S/C12H15FO2S/c1-15-12(14)8-4-5-9-16-11-7-3-2-6-10(11)13/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyMSANPHBDWQLQQF-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

Methyl 2-(phenylsulfinyl)acetate
CID 84191
2-[(4-Fluorophenyl)sulfanyl]acetic acid
CID 736197
17277-58-6
CID 123375
4-(Phenylthio)butanoic acid
CID 97324
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
2-((3-Fluorophenyl)thio)acetic acid
CID 23423127
3-(4-Fluorophenylthio)propanoic acid
CID 2778889

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-fluorophenyl)sulfanylpentanoate?
The IUPAC name of methyl 5-(2-fluorophenyl)sulfanylpentanoate (CID 90703065) is methyl 5-(2-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for methyl 5-(2-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for methyl 5-(2-fluorophenyl)sulfanylpentanoate is COC(=O)CCCCSc1ccccc1F.
What is the InChIKey of methyl 5-(2-fluorophenyl)sulfanylpentanoate?
The InChIKey is MSANPHBDWQLQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-15-12(14)8-4-5-9-16-11-7-3-2-6-10(11)13/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of methyl 5-(2-fluorophenyl)sulfanylpentanoate?
methyl 5-(2-fluorophenyl)sulfanylpentanoate 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 methyl 5-(2-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 90703065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).