2-(1-phenylethyl)-1,3-dithiane 1-oxide

C12H16OS2 — CID 134866609

IUPAC2-(1-phenylethyl)-1,3-dithiane 1-oxide
SMILESCC(c1ccccc1)C1SCCCS1=O
InChIInChI=1S/C12H16OS2/c1-10(11-6-3-2-4-7-11)12-14-8-5-9-15(12)13/h2-4,6-7,10,12H,5,8-9H2,1H3
InChIKeyDCIXXHJICWKBGL-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.00
Rot. Bonds2

About 2-(1-phenylethyl)-1,3-dithiane 1-oxide

2-(1-phenylethyl)-1,3-dithiane 1-oxide (PubChem CID 134866609) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-(1-phenylethyl)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-(1-phenylethyl)-1,3-dithiane 1-oxide
PubChem CID134866609
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name2-(1-phenylethyl)-1,3-dithiane 1-oxide
SMILESCC(c1ccccc1)C1SCCCS1=O
InChIInChI=1S/C12H16OS2/c1-10(11-6-3-2-4-7-11)12-14-8-5-9-15(12)13/h2-4,6-7,10,12H,5,8-9H2,1H3
InChIKeyDCIXXHJICWKBGL-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethyl)-1,3-dithiane 1-oxide?
The IUPAC name of 2-(1-phenylethyl)-1,3-dithiane 1-oxide (CID 134866609) is 2-(1-phenylethyl)-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-(1-phenylethyl)-1,3-dithiane 1-oxide?
The canonical SMILES for 2-(1-phenylethyl)-1,3-dithiane 1-oxide is CC(c1ccccc1)C1SCCCS1=O.
What is the InChIKey of 2-(1-phenylethyl)-1,3-dithiane 1-oxide?
The InChIKey is DCIXXHJICWKBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-10(11-6-3-2-4-7-11)12-14-8-5-9-15(12)13/h2-4,6-7,10,12H,5,8-9H2,1H3.
What are the key properties of 2-(1-phenylethyl)-1,3-dithiane 1-oxide?
2-(1-phenylethyl)-1,3-dithiane 1-oxide has a molecular weight of 240.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)-1,3-dithiane 1-oxide is sourced from PubChem (CID 134866609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).