1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol

C16H24OS2 — CID 135038264

IUPAC1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol
SMILESCCCC(O)C1(c2ccccc2)SCC(CC)CS1
InChIInChI=1S/C16H24OS2/c1-3-8-15(17)16(14-9-6-5-7-10-14)18-11-13(4-2)12-19-16/h5-7,9-10,13,15,17H,3-4,8,11-12H2,1-2H3
InChIKeySLWSDMOOUJCGHW-UHFFFAOYSA-N
MW296.50 g/mol
LogP4.51
Rot. Bonds5

About 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol

1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol (PubChem CID 135038264) has the molecular formula C16H24OS2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol.

Molecular Properties

Compound Name1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol
PubChem CID135038264
Molecular FormulaC16H24OS2
Molecular Weight296.50 g/mol
Exact Mass296.13
IUPAC Name1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol
SMILESCCCC(O)C1(c2ccccc2)SCC(CC)CS1
InChIInChI=1S/C16H24OS2/c1-3-8-15(17)16(14-9-6-5-7-10-14)18-11-13(4-2)12-19-16/h5-7,9-10,13,15,17H,3-4,8,11-12H2,1-2H3
InChIKeySLWSDMOOUJCGHW-UHFFFAOYSA-N
XLogP4.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-Hydroxy-4-methyl-4-phenylpentylsulfanyl)-2-methyl-2-phenylpentan-1-ol
CID 10156997
6-(6-Hydroxy-5-methyl-5-phenylhexylsulfanyl)-2-methyl-2-phenylhexan-1-ol
CID 10201894
2-(1,3-Dithian-2-yl)-1-phenylethanol
CID 358342
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
CID 163195816
beta-(Methylthio)benzeneethanol
CID 11367227
4-Methyl-2,6-diphenylthian-4-ol
CID 4455365
(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
(2-(1,3-Dithian-5-yl)phenyl)methanol
CID 374812
(2-Fluorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
CID 134878222
(2-Methyl-[1,3]dithian-2-yl)phenylmethanol
CID 583621
(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propan-1-ol
CID 10378267
[2-(1,3-Dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol
CID 14508421

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol?
The IUPAC name of 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol (CID 135038264) is 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol.
What is the SMILES notation for 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol?
The canonical SMILES for 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol is CCCC(O)C1(c2ccccc2)SCC(CC)CS1.
What is the InChIKey of 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol?
The InChIKey is SLWSDMOOUJCGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS2/c1-3-8-15(17)16(14-9-6-5-7-10-14)18-11-13(4-2)12-19-16/h5-7,9-10,13,15,17H,3-4,8,11-12H2,1-2H3.
What are the key properties of 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol?
1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol has a molecular weight of 296.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-phenyl-1,3-dithian-2-yl)butan-1-ol is sourced from PubChem (CID 135038264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).