1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol

C14H20O2S2 — CID 15162658

IUPAC1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CC1SCCCS1
InChIInChI=1S/C14H20O2S2/c15-13(9-14-17-7-4-8-18-14)11-16-10-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2
InChIKeyUJPGLTFCEFBOKK-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.15
Rot. Bonds6

About 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol

1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol (PubChem CID 15162658) has the molecular formula C14H20O2S2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol
PubChem CID15162658
Molecular FormulaC14H20O2S2
Molecular Weight284.45 g/mol
Exact Mass284.09
IUPAC Name1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CC1SCCCS1
InChIInChI=1S/C14H20O2S2/c15-13(9-14-17-7-4-8-18-14)11-16-10-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2
InChIKeyUJPGLTFCEFBOKK-UHFFFAOYSA-N
XLogP3.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol (CID 15162658) is 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol is OC(COCc1ccccc1)CC1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol?
The InChIKey is UJPGLTFCEFBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S2/c15-13(9-14-17-7-4-8-18-14)11-16-10-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2.
What are the key properties of 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol?
1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol has a molecular weight of 284.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 15162658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).