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

C14H20OS2 — CID 14569687

IUPAC1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol
SMILESCCCC(O)C1(c2ccccc2)SCCCS1
InChIInChI=1S/C14H20OS2/c1-2-7-13(15)14(16-10-6-11-17-14)12-8-4-3-5-9-12/h3-5,8-9,13,15H,2,6-7,10-11H2,1H3
InChIKeyKAZULJVGRDEIGD-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.87
Rot. Bonds4

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

1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol (PubChem CID 14569687) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol.

Molecular Properties

Compound Name1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol
PubChem CID14569687
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol
SMILESCCCC(O)C1(c2ccccc2)SCCCS1
InChIInChI=1S/C14H20OS2/c1-2-7-13(15)14(16-10-6-11-17-14)12-8-4-3-5-9-12/h3-5,8-9,13,15H,2,6-7,10-11H2,1H3
InChIKeyKAZULJVGRDEIGD-UHFFFAOYSA-N
XLogP3.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R,6S)-2-(ethylsulfanylmethyl)-6-methyl-4-phenyloxan-4-ol
CID 46223819
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
1-Phenyl-2-(methylthio)ethanol
CID 3014579
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
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(2-Methyl-[1,3]dithian-2-yl)phenylmethanol
CID 583621

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol?
The IUPAC name of 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol (CID 14569687) is 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol.
What is the SMILES notation for 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol?
The canonical SMILES for 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol is CCCC(O)C1(c2ccccc2)SCCCS1.
What is the InChIKey of 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol?
The InChIKey is KAZULJVGRDEIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS2/c1-2-7-13(15)14(16-10-6-11-17-14)12-8-4-3-5-9-12/h3-5,8-9,13,15H,2,6-7,10-11H2,1H3.
What are the key properties of 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol?
1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol has a molecular weight of 268.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-1,3-dithian-2-yl)butan-1-ol is sourced from PubChem (CID 14569687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).