[2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate

C17H17FO2S — CID 135034857

IUPAC[2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate
SMILESCC(=O)OC(CSCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H17FO2S/c1-13(19)20-17(15-7-9-16(18)10-8-15)12-21-11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKeyCZMNVXKAVUAPHW-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.36
Rot. Bonds6

About [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate

[2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate (PubChem CID 135034857) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate
PubChem CID135034857
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC Name[2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate
SMILESCC(=O)OC(CSCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H17FO2S/c1-13(19)20-17(15-7-9-16(18)10-8-15)12-21-11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKeyCZMNVXKAVUAPHW-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate?
The IUPAC name of [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate (CID 135034857) is [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate.
What is the SMILES notation for [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate?
The canonical SMILES for [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate is CC(=O)OC(CSCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate?
The InChIKey is CZMNVXKAVUAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-13(19)20-17(15-7-9-16(18)10-8-15)12-21-11-14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3.
What are the key properties of [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate?
[2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate has a molecular weight of 304.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate is sourced from PubChem (CID 135034857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).