4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane

C21H24FNO3S — CID 54166621

IUPAC4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cc(Sc3ccc(C(C)N=O)cc3)cc(F)c2C)CCOCC1
InChIInChI=1S/C21H24FNO3S/c1-14-19(21(25-3)8-10-26-11-9-21)12-18(13-20(14)22)27-17-6-4-16(5-7-17)15(2)23-24/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyOSBSOOYRLTVASU-UHFFFAOYSA-N
MW389.49 g/mol
LogP5.76
Rot. Bonds6

About 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane

4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane (PubChem CID 54166621) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane
PubChem CID54166621
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane
SMILESCOC1(c2cc(Sc3ccc(C(C)N=O)cc3)cc(F)c2C)CCOCC1
InChIInChI=1S/C21H24FNO3S/c1-14-19(21(25-3)8-10-26-11-9-21)12-18(13-20(14)22)27-17-6-4-16(5-7-17)15(2)23-24/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyOSBSOOYRLTVASU-UHFFFAOYSA-N
XLogP5.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane (CID 54166621) is 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane is COC1(c2cc(Sc3ccc(C(C)N=O)cc3)cc(F)c2C)CCOCC1.
What is the InChIKey of 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane?
The InChIKey is OSBSOOYRLTVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-14-19(21(25-3)8-10-26-11-9-21)12-18(13-20(14)22)27-17-6-4-16(5-7-17)15(2)23-24/h4-7,12-13,15H,8-11H2,1-3H3.
What are the key properties of 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane?
4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane has a molecular weight of 389.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-methyl-5-[4-(1-nitrosoethyl)phenyl]sulfanylphenyl]-4-methoxyoxane is sourced from PubChem (CID 54166621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).