(2-fluorophenyl)methyl 2-tert-butylsulfanylacetate

C13H17FO2S — CID 84603150

IUPAC(2-fluorophenyl)methyl 2-tert-butylsulfanylacetate
SMILESCC(C)(C)SCC(=O)OCc1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-13(2,3)17-9-12(15)16-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKeyOMLCWDDWICWWKQ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.40
Rot. Bonds4

About (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate

(2-fluorophenyl)methyl 2-tert-butylsulfanylacetate (PubChem CID 84603150) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-tert-butylsulfanylacetate
PubChem CID84603150
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name(2-fluorophenyl)methyl 2-tert-butylsulfanylacetate
SMILESCC(C)(C)SCC(=O)OCc1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-13(2,3)17-9-12(15)16-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKeyOMLCWDDWICWWKQ-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxyphenyl)methyl 2-tert-butylsulfanylacetate
CID 84603147
(2-fluorophenyl)methyl 3,3-dimethylbutanoate
CID 78760332
(2-fluorophenyl)methyl 2-[2-(aminomethyl)phenyl]acetate
CID 81317645
2-O-[(2-fluorophenyl)methyl] 1-O-methyl oxalate
CID 175695991
(2-fluorophenyl)methyl 3-amino-3-phenylpropanoate
CID 63933223
(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
CID 78786053
(2-fluorophenyl)methyl 3-(2-aminophenoxy)propanoate
CID 61316164
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
[4-[[2-(2-fluorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-fluorophenyl)acetate
CID 23737434
ethyl 3-[(2-fluorophenyl)methoxy]propanoate
CID 63931594

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate?
The IUPAC name of (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate (CID 84603150) is (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate?
The canonical SMILES for (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate is CC(C)(C)SCC(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate?
The InChIKey is OMLCWDDWICWWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-13(2,3)17-9-12(15)16-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3.
What are the key properties of (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate?
(2-fluorophenyl)methyl 2-tert-butylsulfanylacetate has a molecular weight of 256.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-tert-butylsulfanylacetate is sourced from PubChem (CID 84603150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).