2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone

C12H14OS2 — CID 6421990

IUPAC2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone
SMILESCC1(CC(=O)c2ccccc2)SCCS1
InChIInChI=1S/C12H14OS2/c1-12(14-7-8-15-12)9-11(13)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyXIDQUTSKKIKAMK-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.46
Rot. Bonds3

About 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone

2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone (PubChem CID 6421990) has the molecular formula C12H14OS2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone
PubChem CID6421990
Molecular FormulaC12H14OS2
Molecular Weight238.38 g/mol
Exact Mass238.05
IUPAC Name2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone
SMILESCC1(CC(=O)c2ccccc2)SCCS1
InChIInChI=1S/C12H14OS2/c1-12(14-7-8-15-12)9-11(13)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyXIDQUTSKKIKAMK-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone?
The IUPAC name of 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone (CID 6421990) is 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone is CC1(CC(=O)c2ccccc2)SCCS1.
What is the InChIKey of 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone?
The InChIKey is XIDQUTSKKIKAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS2/c1-12(14-7-8-15-12)9-11(13)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone?
2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone has a molecular weight of 238.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dithiolan-2-yl)-1-phenylethanone is sourced from PubChem (CID 6421990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).