1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol

C13H18OS2 — CID 79972288

IUPAC1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol
SMILESOC(CCc1ccccc1)C1CSCCS1
InChIInChI=1S/C13H18OS2/c14-12(13-10-15-8-9-16-13)7-6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
InChIKeyAEXQXGSRSZTFBM-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.83
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol

1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol (PubChem CID 79972288) has the molecular formula C13H18OS2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol
PubChem CID79972288
Molecular FormulaC13H18OS2
Molecular Weight254.42 g/mol
Exact Mass254.08
IUPAC Name1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol
SMILESOC(CCc1ccccc1)C1CSCCS1
InChIInChI=1S/C13H18OS2/c14-12(13-10-15-8-9-16-13)7-6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
InChIKeyAEXQXGSRSZTFBM-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dithian-2-yl)-4-phenylbutan-1-ol
CID 79972858
1,4-dithian-2-yl(naphthalen-1-yl)methanol
CID 79973039
(1R)-1-cyclopentyl-3-phenylpropan-1-ol
CID 15361902
trans-(2S,3S)-3-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]cyclopentan-1-one
CID 101184919
(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 104983480
(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol
CID 102072661
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
1-(1,4-dithian-2-yl)-2-(thiadiazol-4-yl)ethanol
CID 130550371
(1R)-1-[(1R,2R)-2-ethenylcyclopropyl]-3-phenylpropan-1-ol
CID 12724899
2-(2-bromo-4-fluorophenyl)-1-(1,4-dithian-2-yl)ethanol
CID 79971539
1-(1,4-dithian-2-yl)-N-methyl-2-(2-methylphenyl)ethanamine
CID 79966538

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol?
The IUPAC name of 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol (CID 79972288) is 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol?
The canonical SMILES for 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol is OC(CCc1ccccc1)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol?
The InChIKey is AEXQXGSRSZTFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS2/c14-12(13-10-15-8-9-16-13)7-6-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2.
What are the key properties of 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol?
1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol has a molecular weight of 254.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-3-phenylpropan-1-ol is sourced from PubChem (CID 79972288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).