(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol

C20H26O4S2 — CID 102094169

IUPAC(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
SMILESCc1ccc(S(=O)C[C@@H](O)C[C@@H](O)[C@H](C)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O4S2/c1-14-4-8-18(9-5-14)25(23)13-17(21)12-20(22)16(3)26(24)19-10-6-15(2)7-11-19/h4-11,16-17,20-22H,12-13H2,1-3H3/t16-,17-,20+,25?,26?/m0/s1
InChIKeyYNIOFXJDKQOUOX-JKSIKBPRSA-N
MW394.56 g/mol
LogP2.72
Rot. Bonds8

About (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol

(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol (PubChem CID 102094169) has the molecular formula C20H26O4S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol.

Molecular Properties

Compound Name(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
PubChem CID102094169
Molecular FormulaC20H26O4S2
Molecular Weight394.56 g/mol
Exact Mass394.13
IUPAC Name(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
SMILESCc1ccc(S(=O)C[C@@H](O)C[C@@H](O)[C@H](C)S(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O4S2/c1-14-4-8-18(9-5-14)25(23)13-17(21)12-20(22)16(3)26(24)19-10-6-15(2)7-11-19/h4-11,16-17,20-22H,12-13H2,1-3H3/t16-,17-,20+,25?,26?/m0/s1
InChIKeyYNIOFXJDKQOUOX-JKSIKBPRSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
CID 44545147
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 115476871
(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
CID 100945060
3-hydroxy-N,N,5-trimethyl-2-(4-methylphenyl)sulfinylhexanamide
CID 13437007
(6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10945449
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 100993061
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol?
The IUPAC name of (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol (CID 102094169) is (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol.
What is the SMILES notation for (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol?
The canonical SMILES for (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol is Cc1ccc(S(=O)C[C@@H](O)C[C@@H](O)[C@H](C)S(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol?
The InChIKey is YNIOFXJDKQOUOX-JKSIKBPRSA-N. The full InChI is InChI=1S/C20H26O4S2/c1-14-4-8-18(9-5-14)25(23)13-17(21)12-20(22)16(3)26(24)19-10-6-15(2)7-11-19/h4-11,16-17,20-22H,12-13H2,1-3H3/t16-,17-,20+,25?,26?/m0/s1.
What are the key properties of (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol?
(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol has a molecular weight of 394.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol is sourced from PubChem (CID 102094169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).