(1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol

C22H27ClO4S — CID 168843565

IUPAC(1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol
SMILESCCOc1ccc(Cc2cc(C3C[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO4S/c1-3-27-16-7-4-13(5-8-16)10-15-11-14(6-9-18(15)23)17-12-19(28-2)21(25)22(26)20(17)24/h4-9,11,17,19-22,24-26H,3,10,12H2,1-2H3/t17?,19-,20-,21+,22+/m0/s1
InChIKeyWJMZDOVTGRKYTE-UJSBRMLGSA-N
MW422.97 g/mol
LogP3.63
Rot. Bonds6

About (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol

(1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol (PubChem CID 168843565) has the molecular formula C22H27ClO4S and a molecular weight of 422.97 g/mol. Its IUPAC name is (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol
PubChem CID168843565
Molecular FormulaC22H27ClO4S
Molecular Weight422.97 g/mol
Exact Mass422.13
IUPAC Name(1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol
SMILESCCOc1ccc(Cc2cc(C3C[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO4S/c1-3-27-16-7-4-13(5-8-16)10-15-11-14(6-9-18(15)23)17-12-19(28-2)21(25)22(26)20(17)24/h4-9,11,17,19-22,24-26H,3,10,12H2,1-2H3/t17?,19-,20-,21+,22+/m0/s1
InChIKeyWJMZDOVTGRKYTE-UJSBRMLGSA-N
XLogP3.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.97
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 45107747
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol?
The IUPAC name of (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol (CID 168843565) is (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol is CCOc1ccc(Cc2cc(C3C[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol?
The InChIKey is WJMZDOVTGRKYTE-UJSBRMLGSA-N. The full InChI is InChI=1S/C22H27ClO4S/c1-3-27-16-7-4-13(5-8-16)10-15-11-14(6-9-18(15)23)17-12-19(28-2)21(25)22(26)20(17)24/h4-9,11,17,19-22,24-26H,3,10,12H2,1-2H3/t17?,19-,20-,21+,22+/m0/s1.
What are the key properties of (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol?
(1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol has a molecular weight of 422.97 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol is sourced from PubChem (CID 168843565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).