(2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane

C20H21Cl2FO2S — CID 118120921

IUPAC(2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane
SMILESCC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1F
InChIInChI=1S/C20H21Cl2FO2S/c1-13-19(23)20(25-11-15-4-8-17(22)9-5-15)18(26-13)12-24-10-14-2-6-16(21)7-3-14/h2-9,13,18-20H,10-12H2,1H3/t13?,18-,19-,20-/m1/s1
InChIKeyDSQOTZPBBNRQRV-SCASHUABSA-N
MW415.36 g/mol
LogP5.94
Rot. Bonds7

About (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane

(2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane (PubChem CID 118120921) has the molecular formula C20H21Cl2FO2S and a molecular weight of 415.36 g/mol. Its IUPAC name is (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane.

Molecular Properties

Compound Name(2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane
PubChem CID118120921
Molecular FormulaC20H21Cl2FO2S
Molecular Weight415.36 g/mol
Exact Mass414.06
IUPAC Name(2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane
SMILESCC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1F
InChIInChI=1S/C20H21Cl2FO2S/c1-13-19(23)20(25-11-15-4-8-17(22)9-5-15)18(26-13)12-24-10-14-2-6-16(21)7-3-14/h2-9,13,18-20H,10-12H2,1H3/t13?,18-,19-,20-/m1/s1
InChIKeyDSQOTZPBBNRQRV-SCASHUABSA-N
XLogP5.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane?
The IUPAC name of (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane (CID 118120921) is (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane.
What is the SMILES notation for (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane?
The canonical SMILES for (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane is CC1S[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1F.
What is the InChIKey of (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane?
The InChIKey is DSQOTZPBBNRQRV-SCASHUABSA-N. The full InChI is InChI=1S/C20H21Cl2FO2S/c1-13-19(23)20(25-11-15-4-8-17(22)9-5-15)18(26-13)12-24-10-14-2-6-16(21)7-3-14/h2-9,13,18-20H,10-12H2,1H3/t13?,18-,19-,20-/m1/s1.
What are the key properties of (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane?
(2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane has a molecular weight of 415.36 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-4-fluoro-5-methylthiolane is sourced from PubChem (CID 118120921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).