(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol

C23H25NO2S2 — CID 15441991

IUPAC(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol
SMILESO[C@H](CSCc1cccc(CSC[C@@H](O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H25NO2S2/c25-22(18-8-3-1-4-9-18)16-27-14-20-12-7-13-21(24-20)15-28-17-23(26)19-10-5-2-6-11-19/h1-13,22-23,25-26H,14-17H2/t22-,23-/m1/s1
InChIKeyZBYKBEMYXDFYHL-DHIUTWEWSA-N
MW411.59 g/mol
LogP5.02
Rot. Bonds10

About (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol

(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol (PubChem CID 15441991) has the molecular formula C23H25NO2S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol
PubChem CID15441991
Molecular FormulaC23H25NO2S2
Molecular Weight411.59 g/mol
Exact Mass411.13
IUPAC Name(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol
SMILESO[C@H](CSCc1cccc(CSC[C@@H](O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H25NO2S2/c25-22(18-8-3-1-4-9-18)16-27-14-20-12-7-13-21(24-20)15-28-17-23(26)19-10-5-2-6-11-19/h1-13,22-23,25-26H,14-17H2/t22-,23-/m1/s1
InChIKeyZBYKBEMYXDFYHL-DHIUTWEWSA-N
XLogP5.02
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol with MolForge

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanyl]-1-phenylethanol
CID 78977116
(1R)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1-phenylethanol
CID 97009400
1-(4-aminophenyl)-2-benzylsulfanylethanol
CID 62265593
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
3-[[(2R)-2-hydroxy-2-phenylethyl]sulfanylmethyl]benzamide
CID 94209938
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid
CID 71338221
(1S)-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-phenylethanol
CID 95139630
1-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfanylethanol
CID 75534520
2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
CID 81230756
2-[(2R)-2-hydroxy-2-phenylethyl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 95329156
2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanol
CID 122222813

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol?
The IUPAC name of (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol (CID 15441991) is (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol is O[C@H](CSCc1cccc(CSC[C@@H](O)c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol?
The InChIKey is ZBYKBEMYXDFYHL-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H25NO2S2/c25-22(18-8-3-1-4-9-18)16-27-14-20-12-7-13-21(24-20)15-28-17-23(26)19-10-5-2-6-11-19/h1-13,22-23,25-26H,14-17H2/t22-,23-/m1/s1.
What are the key properties of (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol?
(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol has a molecular weight of 411.59 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol is sourced from PubChem (CID 15441991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).