(2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane

C23H27FO4S — CID 57295086

IUPAC(2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane
SMILESCO[C@]1(c2cc(F)cc(Sc3ccc(C4(C)OCCO4)cc3)c2)CCO[C@@H](C)C1
InChIInChI=1S/C23H27FO4S/c1-16-15-23(25-3,8-9-26-16)18-12-19(24)14-21(13-18)29-20-6-4-17(5-7-20)22(2)27-10-11-28-22/h4-7,12-14,16H,8-11,15H2,1-3H3/t16-,23+/m0/s1
InChIKeyYSXBAVAFTOGNMI-QMHKHESXSA-N
MW418.53 g/mol
LogP5.24
Rot. Bonds5

About (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane

(2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane (PubChem CID 57295086) has the molecular formula C23H27FO4S and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane.

Molecular Properties

Compound Name(2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane
PubChem CID57295086
Molecular FormulaC23H27FO4S
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name(2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane
SMILESCO[C@]1(c2cc(F)cc(Sc3ccc(C4(C)OCCO4)cc3)c2)CCO[C@@H](C)C1
InChIInChI=1S/C23H27FO4S/c1-16-15-23(25-3,8-9-26-16)18-12-19(24)14-21(13-18)29-20-6-4-17(5-7-20)22(2)27-10-11-28-22/h4-7,12-14,16H,8-11,15H2,1-3H3/t16-,23+/m0/s1
InChIKeyYSXBAVAFTOGNMI-QMHKHESXSA-N
XLogP5.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane?
The IUPAC name of (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane (CID 57295086) is (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane.
What is the SMILES notation for (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane?
The canonical SMILES for (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane is CO[C@]1(c2cc(F)cc(Sc3ccc(C4(C)OCCO4)cc3)c2)CCO[C@@H](C)C1.
What is the InChIKey of (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane?
The InChIKey is YSXBAVAFTOGNMI-QMHKHESXSA-N. The full InChI is InChI=1S/C23H27FO4S/c1-16-15-23(25-3,8-9-26-16)18-12-19(24)14-21(13-18)29-20-6-4-17(5-7-20)22(2)27-10-11-28-22/h4-7,12-14,16H,8-11,15H2,1-3H3/t16-,23+/m0/s1.
What are the key properties of (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane?
(2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane has a molecular weight of 418.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[3-fluoro-5-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylphenyl]-4-methoxy-2-methyloxane is sourced from PubChem (CID 57295086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).