methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate

C14H19FO2S — CID 107746201

IUPACmethyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
SMILESCCCCCSCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H19FO2S/c1-3-4-5-8-18-10-11-6-7-12(13(15)9-11)14(16)17-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyQQTIOUFEKVSTLH-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.04
Rot. Bonds7

About methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate

methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate (PubChem CID 107746201) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
PubChem CID107746201
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Namemethyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
SMILESCCCCCSCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C14H19FO2S/c1-3-4-5-8-18-10-11-6-7-12(13(15)9-11)14(16)17-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyQQTIOUFEKVSTLH-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.04
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 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
CID 107881450
methyl 2-fluoro-4-(heptoxymethyl)benzoate
CID 106698328
methyl 4-[[butyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749211
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 4-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanylmethyl]-2-fluorobenzoate
CID 75380413
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate (CID 107746201) is methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate is CCCCCSCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate?
The InChIKey is QQTIOUFEKVSTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-3-4-5-8-18-10-11-6-7-12(13(15)9-11)14(16)17-2/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate?
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate has a molecular weight of 270.37 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate is sourced from PubChem (CID 107746201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).