4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate

C16H23FO3S — CID 170202637

IUPAC4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate
SMILESCSCOc1cccc(CCCCOC(=O)C(C)C)c1F
InChIInChI=1S/C16H23FO3S/c1-12(2)16(18)19-10-5-4-7-13-8-6-9-14(15(13)17)20-11-21-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3
InChIKeyMCAJNDRBXKVYQU-UHFFFAOYSA-N
MW314.42 g/mol
LogP4.05
Rot. Bonds9

About 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate

4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate (PubChem CID 170202637) has the molecular formula C16H23FO3S and a molecular weight of 314.42 g/mol. Its IUPAC name is 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate.

Molecular Properties

Compound Name4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate
PubChem CID170202637
Molecular FormulaC16H23FO3S
Molecular Weight314.42 g/mol
Exact Mass314.14
IUPAC Name4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate
SMILESCSCOc1cccc(CCCCOC(=O)C(C)C)c1F
InChIInChI=1S/C16H23FO3S/c1-12(2)16(18)19-10-5-4-7-13-8-6-9-14(15(13)17)20-11-21-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3
InChIKeyMCAJNDRBXKVYQU-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate
CID 158462804
ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate
CID 176933042
6-(2-fluoro-3-propoxyphenyl)hexan-2-one
CID 157048825
ethane;5-(2-fluoro-3-propoxyphenyl)pentan-2-one
CID 155707331
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781
4-(2-fluoro-3-methoxyphenyl)butanal
CID 104795063
6-(2-fluoro-3-methoxyphenyl)hexan-3-one
CID 104795064
methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 113453500
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
2-fluoro-6-(4-phenoxybutyl)benzamide
CID 70727029

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate?
The IUPAC name of 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate (CID 170202637) is 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate.
What is the SMILES notation for 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate?
The canonical SMILES for 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate is CSCOc1cccc(CCCCOC(=O)C(C)C)c1F.
What is the InChIKey of 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate?
The InChIKey is MCAJNDRBXKVYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3S/c1-12(2)16(18)19-10-5-4-7-13-8-6-9-14(15(13)17)20-11-21-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3.
What are the key properties of 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate?
4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate has a molecular weight of 314.42 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate is sourced from PubChem (CID 170202637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).