2-(4-phenylmethoxyphenyl)-1,3-dithiane

C17H18OS2 — CID 11130456

IUPAC2-(4-phenylmethoxyphenyl)-1,3-dithiane
SMILESc1ccc(COc2ccc(C3SCCCS3)cc2)cc1
InChIInChI=1S/C17H18OS2/c1-2-5-14(6-3-1)13-18-16-9-7-15(8-10-16)17-19-11-4-12-20-17/h1-3,5-10,17H,4,11-13H2
InChIKeyPRSBPBSODDXAKW-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.13
Rot. Bonds4

About 2-(4-phenylmethoxyphenyl)-1,3-dithiane

2-(4-phenylmethoxyphenyl)-1,3-dithiane (PubChem CID 11130456) has the molecular formula C17H18OS2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(4-phenylmethoxyphenyl)-1,3-dithiane
PubChem CID11130456
Molecular FormulaC17H18OS2
Molecular Weight302.46 g/mol
Exact Mass302.08
IUPAC Name2-(4-phenylmethoxyphenyl)-1,3-dithiane
SMILESc1ccc(COc2ccc(C3SCCCS3)cc2)cc1
InChIInChI=1S/C17H18OS2/c1-2-5-14(6-3-1)13-18-16-9-7-15(8-10-16)17-19-11-4-12-20-17/h1-3,5-10,17H,4,11-13H2
InChIKeyPRSBPBSODDXAKW-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxyphenyl)-1,3-dithiane?
The IUPAC name of 2-(4-phenylmethoxyphenyl)-1,3-dithiane (CID 11130456) is 2-(4-phenylmethoxyphenyl)-1,3-dithiane.
What is the SMILES notation for 2-(4-phenylmethoxyphenyl)-1,3-dithiane?
The canonical SMILES for 2-(4-phenylmethoxyphenyl)-1,3-dithiane is c1ccc(COc2ccc(C3SCCCS3)cc2)cc1.
What is the InChIKey of 2-(4-phenylmethoxyphenyl)-1,3-dithiane?
The InChIKey is PRSBPBSODDXAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS2/c1-2-5-14(6-3-1)13-18-16-9-7-15(8-10-16)17-19-11-4-12-20-17/h1-3,5-10,17H,4,11-13H2.
What are the key properties of 2-(4-phenylmethoxyphenyl)-1,3-dithiane?
2-(4-phenylmethoxyphenyl)-1,3-dithiane has a molecular weight of 302.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyphenyl)-1,3-dithiane is sourced from PubChem (CID 11130456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).