4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane

C20H23FO2S — CID 67833924

IUPAC4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane
SMILESCOC1(c2cc(F)cc(SCc3ccccc3)c2)CCOC(C)C1
InChIInChI=1S/C20H23FO2S/c1-15-13-20(22-2,8-9-23-15)17-10-18(21)12-19(11-17)24-14-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3
InChIKeyTZIKYTPIRPATJZ-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.16
Rot. Bonds5

About 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane

4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane (PubChem CID 67833924) has the molecular formula C20H23FO2S and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane.

Molecular Properties

Compound Name4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane
PubChem CID67833924
Molecular FormulaC20H23FO2S
Molecular Weight346.47 g/mol
Exact Mass346.14
IUPAC Name4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane
SMILESCOC1(c2cc(F)cc(SCc3ccccc3)c2)CCOC(C)C1
InChIInChI=1S/C20H23FO2S/c1-15-13-20(22-2,8-9-23-15)17-10-18(21)12-19(11-17)24-14-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3
InChIKeyTZIKYTPIRPATJZ-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane?
The IUPAC name of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane (CID 67833924) is 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane.
What is the SMILES notation for 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane?
The canonical SMILES for 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane is COC1(c2cc(F)cc(SCc3ccccc3)c2)CCOC(C)C1.
What is the InChIKey of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane?
The InChIKey is TZIKYTPIRPATJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2S/c1-15-13-20(22-2,8-9-23-15)17-10-18(21)12-19(11-17)24-14-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3.
What are the key properties of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane?
4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane has a molecular weight of 346.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxy-2-methyloxane is sourced from PubChem (CID 67833924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).