1,4-dithian-2-yl-(4-ethylphenyl)methanone

C13H16OS2 — CID 79972415

IUPAC1,4-dithian-2-yl-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)C2CSCCS2)cc1
InChIInChI=1S/C13H16OS2/c1-2-10-3-5-11(6-4-10)13(14)12-9-15-7-8-16-12/h3-6,12H,2,7-9H2,1H3
InChIKeyBKEFRINPIMYFJN-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.28
Rot. Bonds3

About 1,4-dithian-2-yl-(4-ethylphenyl)methanone

1,4-dithian-2-yl-(4-ethylphenyl)methanone (PubChem CID 79972415) has the molecular formula C13H16OS2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-(4-ethylphenyl)methanone
PubChem CID79972415
Molecular FormulaC13H16OS2
Molecular Weight252.40 g/mol
Exact Mass252.06
IUPAC Name1,4-dithian-2-yl-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)C2CSCCS2)cc1
InChIInChI=1S/C13H16OS2/c1-2-10-3-5-11(6-4-10)13(14)12-9-15-7-8-16-12/h3-6,12H,2,7-9H2,1H3
InChIKeyBKEFRINPIMYFJN-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
CID 79973595
1,4-dithian-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 79970623
1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone
CID 79973600
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide
CID 112760795
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone
CID 79970612
1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone
CID 130484221
7-azabicyclo[2.2.1]heptan-2-yl-(4-ethylphenyl)methanone
CID 116576133
N-benzyl-N-methyl-1,4-dithiane-2-carboxamide
CID 112760137
(4-ethylphenyl)-(4-methylcyclohexyl)methanone
CID 63409487
2-(4-ethylphenyl)-1-(thiolan-3-yl)ethanone
CID 105081689
(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone
CID 107359400
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(4-ethylphenyl)methanone?
The IUPAC name of 1,4-dithian-2-yl-(4-ethylphenyl)methanone (CID 79972415) is 1,4-dithian-2-yl-(4-ethylphenyl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl-(4-ethylphenyl)methanone?
The canonical SMILES for 1,4-dithian-2-yl-(4-ethylphenyl)methanone is CCc1ccc(C(=O)C2CSCCS2)cc1.
What is the InChIKey of 1,4-dithian-2-yl-(4-ethylphenyl)methanone?
The InChIKey is BKEFRINPIMYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS2/c1-2-10-3-5-11(6-4-10)13(14)12-9-15-7-8-16-12/h3-6,12H,2,7-9H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(4-ethylphenyl)methanone?
1,4-dithian-2-yl-(4-ethylphenyl)methanone has a molecular weight of 252.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(4-ethylphenyl)methanone is sourced from PubChem (CID 79972415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).