(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone

C16H22OS2 — CID 113299297

IUPAC(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone
SMILESCCC1SCCSC1C(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C16H22OS2/c1-5-14-16(19-7-6-18-14)15(17)13-9-11(3)10(2)8-12(13)4/h8-9,14,16H,5-7H2,1-4H3
InChIKeyWWINNWAYEWGAJO-UHFFFAOYSA-N
MW294.49 g/mol
LogP4.42
Rot. Bonds3

About (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone

(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone (PubChem CID 113299297) has the molecular formula C16H22OS2 and a molecular weight of 294.49 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone
PubChem CID113299297
Molecular FormulaC16H22OS2
Molecular Weight294.49 g/mol
Exact Mass294.11
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone
SMILESCCC1SCCSC1C(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C16H22OS2/c1-5-14-16(19-7-6-18-14)15(17)13-9-11(3)10(2)8-12(13)4/h8-9,14,16H,5-7H2,1-4H3
InChIKeyWWINNWAYEWGAJO-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115386032
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone
CID 115386074
(3-bromothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115385889
(3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone
CID 115385881
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
cyclobutyl-(2,4,5-trimethylphenyl)methanone
CID 64989834
(4,4-dimethylcyclohexyl)-(2,4,5-trimethylphenyl)methanone
CID 65389610
(2,2,3,3-tetramethylcyclopropyl)-(2,4,5-trimethylphenyl)methanone
CID 54428500
(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385802
(2,2-dimethylcyclopropyl)-(2,4,5-trimethylphenyl)methanone
CID 107003910
azetidin-3-yl-(2,4,5-trimethylphenyl)methanone
CID 116583626
1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one
CID 115385863

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone (CID 113299297) is (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone is CCC1SCCSC1C(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone?
The InChIKey is WWINNWAYEWGAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS2/c1-5-14-16(19-7-6-18-14)15(17)13-9-11(3)10(2)8-12(13)4/h8-9,14,16H,5-7H2,1-4H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone?
(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone has a molecular weight of 294.49 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone is sourced from PubChem (CID 113299297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).