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

Analyze 1-(1,3-dithian-2-yl)-3-phenylmethoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Benzyloxy)butan-2-ol
CID 561079
(2S,4R,6R)-2-(ethylthiomethyl)-6-(4-fluorophenyl)-4-methyltetrahydro-2H-pyran-4-ol
CID 42599727
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-phenylmethoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol tetrafluoroborate
CID 54583811
rac-(1R,2R)-2-(benzyloxy)cyclohexan-1-ol
CID 9920713
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-phenylmethoxyhexane-1,2,3,5-tetrol chloride
CID 127041225
{2-Methyl-2-[4-(propan-2-yl)phenyl]-1,3-oxathiolan-5-yl}methanol
CID 212624
2-(1,3-Dithian-2-yl)-1-phenylethanol
CID 358342
benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate
CID 11482262
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86342872

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).