methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate

C18H27FO3S2 — CID 143472698

IUPACmethyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate
SMILESCOC(=O)CCCCOc1cc(CSCCCCSC)ccc1F
InChIInChI=1S/C18H27FO3S2/c1-21-18(20)7-3-4-10-22-17-13-15(8-9-16(17)19)14-24-12-6-5-11-23-2/h8-9,13H,3-7,10-12,14H2,1-2H3
InChIKeyBRNNYGMPYJXFBQ-UHFFFAOYSA-N
MW374.54 g/mol
LogP4.92
Rot. Bonds13

About methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate

methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate (PubChem CID 143472698) has the molecular formula C18H27FO3S2 and a molecular weight of 374.54 g/mol. Its IUPAC name is methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate
PubChem CID143472698
Molecular FormulaC18H27FO3S2
Molecular Weight374.54 g/mol
Exact Mass374.14
IUPAC Namemethyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate
SMILESCOC(=O)CCCCOc1cc(CSCCCCSC)ccc1F
InChIInChI=1S/C18H27FO3S2/c1-21-18(20)7-3-4-10-22-17-13-15(8-9-16(17)19)14-24-12-6-5-11-23-2/h8-9,13H,3-7,10-12,14H2,1-2H3
InChIKeyBRNNYGMPYJXFBQ-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate?
The IUPAC name of methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate (CID 143472698) is methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate.
What is the SMILES notation for methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate?
The canonical SMILES for methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate is COC(=O)CCCCOc1cc(CSCCCCSC)ccc1F.
What is the InChIKey of methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate?
The InChIKey is BRNNYGMPYJXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO3S2/c1-21-18(20)7-3-4-10-22-17-13-15(8-9-16(17)19)14-24-12-6-5-11-23-2/h8-9,13H,3-7,10-12,14H2,1-2H3.
What are the key properties of methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate?
methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate has a molecular weight of 374.54 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-fluoro-5-(4-methylsulfanylbutylsulfanylmethyl)phenoxy]pentanoate is sourced from PubChem (CID 143472698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).