1-(1,3-dithian-2-yl)-2-phenylethanone

C12H14OS2 — CID 14492292

IUPAC1-(1,3-dithian-2-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)C1SCCCS1
InChIInChI=1S/C12H14OS2/c13-11(12-14-7-4-8-15-12)9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChIKeyHSBZINMBPIRWJB-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.99
Rot. Bonds3

About 1-(1,3-dithian-2-yl)-2-phenylethanone

1-(1,3-dithian-2-yl)-2-phenylethanone (PubChem CID 14492292) has the molecular formula C12H14OS2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-2-phenylethanone
PubChem CID14492292
Molecular FormulaC12H14OS2
Molecular Weight238.38 g/mol
Exact Mass238.05
IUPAC Name1-(1,3-dithian-2-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)C1SCCCS1
InChIInChI=1S/C12H14OS2/c13-11(12-14-7-4-8-15-12)9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChIKeyHSBZINMBPIRWJB-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-2-phenylethanone?
The IUPAC name of 1-(1,3-dithian-2-yl)-2-phenylethanone (CID 14492292) is 1-(1,3-dithian-2-yl)-2-phenylethanone.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-2-phenylethanone?
The canonical SMILES for 1-(1,3-dithian-2-yl)-2-phenylethanone is O=C(Cc1ccccc1)C1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-2-phenylethanone?
The InChIKey is HSBZINMBPIRWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS2/c13-11(12-14-7-4-8-15-12)9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2.
What are the key properties of 1-(1,3-dithian-2-yl)-2-phenylethanone?
1-(1,3-dithian-2-yl)-2-phenylethanone has a molecular weight of 238.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-2-phenylethanone is sourced from PubChem (CID 14492292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).