2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane

C18H20OS2 — CID 19989663

IUPAC2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane
SMILESCC(Oc1ccc(C2SCCCS2)cc1)c1ccccc1
InChIInChI=1S/C18H20OS2/c1-14(15-6-3-2-4-7-15)19-17-10-8-16(9-11-17)18-20-12-5-13-21-18/h2-4,6-11,14,18H,5,12-13H2,1H3
InChIKeyZYRPUHRXWDDWNN-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.70
Rot. Bonds4

About 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane

2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane (PubChem CID 19989663) has the molecular formula C18H20OS2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane
PubChem CID19989663
Molecular FormulaC18H20OS2
Molecular Weight316.49 g/mol
Exact Mass316.10
IUPAC Name2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane
SMILESCC(Oc1ccc(C2SCCCS2)cc1)c1ccccc1
InChIInChI=1S/C18H20OS2/c1-14(15-6-3-2-4-7-15)19-17-10-8-16(9-11-17)18-20-12-5-13-21-18/h2-4,6-11,14,18H,5,12-13H2,1H3
InChIKeyZYRPUHRXWDDWNN-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-phenylphenyl)-1,3-dithiane
CID 15040193
[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate
CID 55380553
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614
N-(2-amino-2-phenylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
CID 119527747
1-hydroxy-1-[[2-[4-(1-phenylethoxy)phenyl]cyclopropyl]methyl]urea
CID 19894164
difluoromethylbenzene;2-phenyl-1,3-dithiane;trifluoro(phenyl)-λ4-sulfane
CID 159362324
(1S)-1-[4-(1-phenylethoxy)phenyl]propan-1-amine
CID 78960186
N-[1-[4-(1-phenylethoxy)phenyl]ethyl]hydroxylamine
CID 10658809
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
(1S)-1-[4-(1-phenylethoxy)phenyl]propan-1-ol
CID 78960222

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane?
The IUPAC name of 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane (CID 19989663) is 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane.
What is the SMILES notation for 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane?
The canonical SMILES for 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane is CC(Oc1ccc(C2SCCCS2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane?
The InChIKey is ZYRPUHRXWDDWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS2/c1-14(15-6-3-2-4-7-15)19-17-10-8-16(9-11-17)18-20-12-5-13-21-18/h2-4,6-11,14,18H,5,12-13H2,1H3.
What are the key properties of 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane?
2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane has a molecular weight of 316.49 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-phenylethoxy)phenyl]-1,3-dithiane is sourced from PubChem (CID 19989663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).