(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol

C20H26O3S — CID 51032434

IUPAC(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
SMILESCc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1
InChIInChI=1S/C20H26O3S/c1-15-8-11-18(12-9-15)24(23)14-20(22)16(2)19(21)13-10-17-6-4-3-5-7-17/h3-9,11-12,16,19-22H,10,13-14H2,1-2H3/t16-,19-,20-,24-/m1/s1
InChIKeyKKYLYKKNVAZLQK-UFRIGAJXSA-N
MW346.49 g/mol
LogP3.09
Rot. Bonds8

About (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol

(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol (PubChem CID 51032434) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
PubChem CID51032434
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol
SMILESCc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1
InChIInChI=1S/C20H26O3S/c1-15-8-11-18(12-9-15)24(23)14-20(22)16(2)19(21)13-10-17-6-4-3-5-7-17/h3-9,11-12,16,19-22H,10,13-14H2,1-2H3/t16-,19-,20-,24-/m1/s1
InChIKeyKKYLYKKNVAZLQK-UFRIGAJXSA-N
XLogP3.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol?
The IUPAC name of (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol (CID 51032434) is (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol.
What is the SMILES notation for (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol?
The canonical SMILES for (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol is Cc1ccc([S@](=O)C[C@@H](O)[C@H](C)[C@H](O)CCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol?
The InChIKey is KKYLYKKNVAZLQK-UFRIGAJXSA-N. The full InChI is InChI=1S/C20H26O3S/c1-15-8-11-18(12-9-15)24(23)14-20(22)16(2)19(21)13-10-17-6-4-3-5-7-17/h3-9,11-12,16,19-22H,10,13-14H2,1-2H3/t16-,19-,20-,24-/m1/s1.
What are the key properties of (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol?
(2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol has a molecular weight of 346.49 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-methyl-1-[(R)-(4-methylphenyl)sulfinyl]-6-phenylhexane-2,4-diol is sourced from PubChem (CID 51032434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).