methyl 5-(4-fluorophenyl)sulfanylpentanoate

C12H15FO2S — CID 130113560

IUPACmethyl 5-(4-fluorophenyl)sulfanylpentanoate
SMILESCOC(=O)CCCCSc1ccc(F)cc1
InChIInChI=1S/C12H15FO2S/c1-15-12(14)4-2-3-9-16-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyVEFPTJXHKSLPIW-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.26
Rot. Bonds6

About methyl 5-(4-fluorophenyl)sulfanylpentanoate

methyl 5-(4-fluorophenyl)sulfanylpentanoate (PubChem CID 130113560) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)sulfanylpentanoate
PubChem CID130113560
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Namemethyl 5-(4-fluorophenyl)sulfanylpentanoate
SMILESCOC(=O)CCCCSc1ccc(F)cc1
InChIInChI=1S/C12H15FO2S/c1-15-12(14)4-2-3-9-16-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyVEFPTJXHKSLPIW-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)sulfanylpentanoate?
The IUPAC name of methyl 5-(4-fluorophenyl)sulfanylpentanoate (CID 130113560) is methyl 5-(4-fluorophenyl)sulfanylpentanoate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)sulfanylpentanoate?
The canonical SMILES for methyl 5-(4-fluorophenyl)sulfanylpentanoate is COC(=O)CCCCSc1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)sulfanylpentanoate?
The InChIKey is VEFPTJXHKSLPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-15-12(14)4-2-3-9-16-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)sulfanylpentanoate?
methyl 5-(4-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-(4-fluorophenyl)sulfanylpentanoate is sourced from PubChem (CID 130113560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).