2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

C13H22OS2 — CID 103344818

IUPAC2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCC(C(=O)CC2CCCC2)SC1C
InChIInChI=1S/C13H22OS2/c1-9-10(2)16-13(8-15-9)12(14)7-11-5-3-4-6-11/h9-11,13H,3-8H2,1-2H3
InChIKeyVREIYGJFWURCIV-UHFFFAOYSA-N
MW258.45 g/mol
LogP3.76
Rot. Bonds3

About 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone

2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (PubChem CID 103344818) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
PubChem CID103344818
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCC(C(=O)CC2CCCC2)SC1C
InChIInChI=1S/C13H22OS2/c1-9-10(2)16-13(8-15-9)12(14)7-11-5-3-4-6-11/h9-11,13H,3-8H2,1-2H3
InChIKeyVREIYGJFWURCIV-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone (CID 103344818) is 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is CC1SCC(C(=O)CC2CCCC2)SC1C.
What is the InChIKey of 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is VREIYGJFWURCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS2/c1-9-10(2)16-13(8-15-9)12(14)7-11-5-3-4-6-11/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone?
2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 258.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 103344818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).