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

C15H22OS2 — CID 18681978

IUPAC4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
SMILESCC(O)CC(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
InChIKeyXQEJTKOFUYHOTH-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.81
Rot. Bonds5

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

4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol (PubChem CID 18681978) has the molecular formula C15H22OS2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
PubChem CID18681978
Molecular FormulaC15H22OS2
Molecular Weight282.47 g/mol
Exact Mass282.11
IUPAC Name4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
SMILESCC(O)CC(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
InChIKeyXQEJTKOFUYHOTH-UHFFFAOYSA-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

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(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
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(2-Methyl-[1,3]dithian-2-yl)phenylmethanol
CID 583621
(3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane
CID 10084297
(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propan-1-ol
CID 10378267
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
(2R)-4-benzylsulfanylbutan-2-ol
CID 13204362
1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
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CID 101604282

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol?
The IUPAC name of 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol (CID 18681978) is 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol?
The canonical SMILES for 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol is CC(O)CC(Cc1ccccc1)C1SCCCS1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol?
The InChIKey is XQEJTKOFUYHOTH-UHFFFAOYSA-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.
What are the key properties of 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol?
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 4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol is sourced from PubChem (CID 18681978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).