(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol

C15H22OS2 — CID 59040211

IUPAC(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
SMILESC[C@H](O)C[C@@H](Cc1ccccc1)C1SCCCS1
InChIInChI=1S/C15H22OS2/c1-12(16)10-14(15-17-8-5-9-18-15)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14-/m0/s1
InChIKeyXQEJTKOFUYHOTH-JSGCOSHPSA-N
MW282.47 g/mol
LogP3.81
Rot. Bonds5

About (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol

(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol (PubChem CID 59040211) has the molecular formula C15H22OS2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol.

Molecular Properties

Compound Name(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
PubChem CID59040211
Molecular FormulaC15H22OS2
Molecular Weight282.47 g/mol
Exact Mass282.11
IUPAC Name(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
SMILESC[C@H](O)C[C@@H](Cc1ccccc1)C1SCCCS1
InChIInChI=1S/C15H22OS2/c1-12(16)10-14(15-17-8-5-9-18-15)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14-/m0/s1
InChIKeyXQEJTKOFUYHOTH-JSGCOSHPSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol
CID 102072661
bis(1,3-dithian-2-yl)methanol
CID 15195213
sodium;hydride;1-phenylpropan-2-ol
CID 175039142
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
oxalic acid;1-phenylpropan-2-ol
CID 162336088
(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol
CID 18637750
methyl (3R,4R,5S,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074789
1-(3-methyl-1,4-dithian-2-yl)-2-phenylethanamine
CID 115386572
2-cyclohexyl-3-phenylpropan-1-ol
CID 82936977
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
(1R)-1-cyclopentyl-2-phenylethanol
CID 39238299
2-[(2R)-2-methyl-3-phenylmethoxypropyl]-1,3-dithiane
CID 10517049

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol?
The IUPAC name of (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol (CID 59040211) is (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol.
What is the SMILES notation for (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol?
The canonical SMILES for (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol is C[C@H](O)C[C@@H](Cc1ccccc1)C1SCCCS1.
What is the InChIKey of (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol?
The InChIKey is XQEJTKOFUYHOTH-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22OS2/c1-12(16)10-14(15-17-8-5-9-18-15)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol?
(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol has a molecular weight of 282.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol is sourced from PubChem (CID 59040211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).