4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane

C19H21FO2S — CID 19785595

IUPAC4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(SCc3ccccc3)c2)CCOCC1
InChIInChI=1S/C19H21FO2S/c1-21-19(7-9-22-10-8-19)16-11-17(20)13-18(12-16)23-14-15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3
InChIKeyJSJSLKBNCKEYKR-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.77
Rot. Bonds5

About 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane

4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane (PubChem CID 19785595) has the molecular formula C19H21FO2S and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane.

Molecular Properties

Compound Name4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane
PubChem CID19785595
Molecular FormulaC19H21FO2S
Molecular Weight332.44 g/mol
Exact Mass332.12
IUPAC Name4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(SCc3ccccc3)c2)CCOCC1
InChIInChI=1S/C19H21FO2S/c1-21-19(7-9-22-10-8-19)16-11-17(20)13-18(12-16)23-14-15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3
InChIKeyJSJSLKBNCKEYKR-UHFFFAOYSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.77
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-methoxyoxane?
The IUPAC name of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane (CID 19785595) is 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane.
What is the SMILES notation for 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane?
The canonical SMILES for 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane is COC1(c2cc(F)cc(SCc3ccccc3)c2)CCOCC1.
What is the InChIKey of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane?
The InChIKey is JSJSLKBNCKEYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO2S/c1-21-19(7-9-22-10-8-19)16-11-17(20)13-18(12-16)23-14-15-5-3-2-4-6-15/h2-6,11-13H,7-10,14H2,1H3.
What are the key properties of 4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane?
4-(3-benzylsulfanyl-5-fluorophenyl)-4-methoxyoxane has a molecular weight of 332.44 g/mol, XLogP of 4.77, 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-methoxyoxane is sourced from PubChem (CID 19785595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).