(2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane

C22H27ClF2O3S — CID 143726229

IUPAC(2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
SMILESCC.CSc1ccc(Cc2cc([C@H]3CC(O)C[C@@H](CO)O3)ccc2Cl)c(F)c1F
InChIInChI=1S/C20H21ClF2O3S.C2H6/c1-27-18-5-3-12(19(22)20(18)23)7-13-6-11(2-4-16(13)21)17-9-14(25)8-15(10-24)26-17;1-2/h2-6,14-15,17,24-25H,7-10H2,1H3;1-2H3/t14?,15-,17+;/m0./s1
InChIKeyZEJVMZZCMKEMLT-RUHWBGMGSA-N
MW444.97 g/mol
LogP5.53
Rot. Bonds5

About (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane

(2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane (PubChem CID 143726229) has the molecular formula C22H27ClF2O3S and a molecular weight of 444.97 g/mol. Its IUPAC name is (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane.

Molecular Properties

Compound Name(2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
PubChem CID143726229
Molecular FormulaC22H27ClF2O3S
Molecular Weight444.97 g/mol
Exact Mass444.13
IUPAC Name(2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
SMILESCC.CSc1ccc(Cc2cc([C@H]3CC(O)C[C@@H](CO)O3)ccc2Cl)c(F)c1F
InChIInChI=1S/C20H21ClF2O3S.C2H6/c1-27-18-5-3-12(19(22)20(18)23)7-13-6-11(2-4-16(13)21)17-9-14(25)8-15(10-24)26-17;1-2/h2-6,14-15,17,24-25H,7-10H2,1H3;1-2H3/t14?,15-,17+;/m0./s1
InChIKeyZEJVMZZCMKEMLT-RUHWBGMGSA-N
XLogP5.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The IUPAC name of (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane (CID 143726229) is (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane.
What is the SMILES notation for (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The canonical SMILES for (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane is CC.CSc1ccc(Cc2cc([C@H]3CC(O)C[C@@H](CO)O3)ccc2Cl)c(F)c1F.
What is the InChIKey of (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The InChIKey is ZEJVMZZCMKEMLT-RUHWBGMGSA-N. The full InChI is InChI=1S/C20H21ClF2O3S.C2H6/c1-27-18-5-3-12(19(22)20(18)23)7-13-6-11(2-4-16(13)21)17-9-14(25)8-15(10-24)26-17;1-2/h2-6,14-15,17,24-25H,7-10H2,1H3;1-2H3/t14?,15-,17+;/m0./s1.
What are the key properties of (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
(2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane has a molecular weight of 444.97 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[4-chloro-3-[(2,3-difluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane is sourced from PubChem (CID 143726229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).