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

C13H18OS2 — CID 14547903

IUPAC1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol
SMILESOC(CCc1ccccc1)C1SCCCS1
InChIInChI=1S/C13H18OS2/c14-12(13-15-9-4-10-16-13)8-7-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2
InChIKeyCWPIAIDZWKQEND-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.18
Rot. Bonds4

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

1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol (PubChem CID 14547903) has the molecular formula C13H18OS2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol
PubChem CID14547903
Molecular FormulaC13H18OS2
Molecular Weight254.42 g/mol
Exact Mass254.08
IUPAC Name1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol
SMILESOC(CCc1ccccc1)C1SCCCS1
InChIInChI=1S/C13H18OS2/c14-12(13-15-9-4-10-16-13)8-7-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2
InChIKeyCWPIAIDZWKQEND-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-Phenylethyl)thio)ethanol
CID 19605
2-(Benzylsulfonyl)cyclohexan-1-ol
CID 2725945
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
(2-Phenyl-1,3-dithiolan-4-yl)methanol
CID 474291
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
3-(Benzylsulfanyl)propan-1-ol
CID 346012
(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
6-(1-Fluoro-2,2-diphenylethenyl)sulfanylhexan-1-ol
CID 176422311
5-Phenyl-4-(trifluoromethylsulfanyl)pentan-1-ol
CID 177856264

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol (CID 14547903) is 1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol is OC(CCc1ccccc1)C1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol?
The InChIKey is CWPIAIDZWKQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS2/c14-12(13-15-9-4-10-16-13)8-7-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2.
What are the key properties of 1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol?
1-(1,3-dithian-2-yl)-3-phenylpropan-1-ol has a molecular weight of 254.42 g/mol, XLogP of 3.18, 4 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)-3-phenylpropan-1-ol is sourced from PubChem (CID 14547903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).