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

C16H22OS2 — CID 138973393

IUPAC2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone
SMILESCCCCC1(CC(=O)c2ccccc2)SCCCS1
InChIInChI=1S/C16H22OS2/c1-2-3-10-16(18-11-7-12-19-16)13-15(17)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3
InChIKeyFIGLBASIUSSERE-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.02
Rot. Bonds6

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

2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone (PubChem CID 138973393) has the molecular formula C16H22OS2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone
PubChem CID138973393
Molecular FormulaC16H22OS2
Molecular Weight294.48 g/mol
Exact Mass294.11
IUPAC Name2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone
SMILESCCCCC1(CC(=O)c2ccccc2)SCCCS1
InChIInChI=1S/C16H22OS2/c1-2-3-10-16(18-11-7-12-19-16)13-15(17)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3
InChIKeyFIGLBASIUSSERE-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone?
The IUPAC name of 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone (CID 138973393) is 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone is CCCCC1(CC(=O)c2ccccc2)SCCCS1.
What is the InChIKey of 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone?
The InChIKey is FIGLBASIUSSERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS2/c1-2-3-10-16(18-11-7-12-19-16)13-15(17)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3.
What are the key properties of 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone?
2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone has a molecular weight of 294.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-1,3-dithian-2-yl)-1-phenylethanone is sourced from PubChem (CID 138973393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).