1-(1,3-dithian-2-yl)-1-phenylethanol

C12H16OS2 — CID 12702103

IUPAC1-(1,3-dithian-2-yl)-1-phenylethanol
SMILESCC(O)(c1ccccc1)C1SCCCS1
InChIInChI=1S/C12H16OS2/c1-12(13,10-6-3-2-4-7-10)11-14-8-5-9-15-11/h2-4,6-7,11,13H,5,8-9H2,1H3
InChIKeyXOARHCVXTDCGGV-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.09
Rot. Bonds2

About 1-(1,3-dithian-2-yl)-1-phenylethanol

1-(1,3-dithian-2-yl)-1-phenylethanol (PubChem CID 12702103) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-1-phenylethanol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-1-phenylethanol
PubChem CID12702103
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name1-(1,3-dithian-2-yl)-1-phenylethanol
SMILESCC(O)(c1ccccc1)C1SCCCS1
InChIInChI=1S/C12H16OS2/c1-12(13,10-6-3-2-4-7-10)11-14-8-5-9-15-11/h2-4,6-7,11,13H,5,8-9H2,1H3
InChIKeyXOARHCVXTDCGGV-UHFFFAOYSA-N
XLogP3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-1-phenylethanol?
The IUPAC name of 1-(1,3-dithian-2-yl)-1-phenylethanol (CID 12702103) is 1-(1,3-dithian-2-yl)-1-phenylethanol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-1-phenylethanol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-1-phenylethanol is CC(O)(c1ccccc1)C1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-1-phenylethanol?
The InChIKey is XOARHCVXTDCGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-12(13,10-6-3-2-4-7-10)11-14-8-5-9-15-11/h2-4,6-7,11,13H,5,8-9H2,1H3.
What are the key properties of 1-(1,3-dithian-2-yl)-1-phenylethanol?
1-(1,3-dithian-2-yl)-1-phenylethanol has a molecular weight of 240.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-1-phenylethanol is sourced from PubChem (CID 12702103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).