1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one

C17H24OS2 — CID 46933422

IUPAC1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(C)C(=O)C2SCCCS2)cc1
InChIInChI=1S/C17H24OS2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)17-19-9-4-10-20-17/h5-8,12-13,17H,4,9-11H2,1-3H3
InChIKeyMMUMATXYXOEJGR-UHFFFAOYSA-N
MW308.51 g/mol
LogP4.75
Rot. Bonds5

About 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one

1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one (PubChem CID 46933422) has the molecular formula C17H24OS2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
PubChem CID46933422
Molecular FormulaC17H24OS2
Molecular Weight308.51 g/mol
Exact Mass308.13
IUPAC Name1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(C)C(=O)C2SCCCS2)cc1
InChIInChI=1S/C17H24OS2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)17-19-9-4-10-20-17/h5-8,12-13,17H,4,9-11H2,1-3H3
InChIKeyMMUMATXYXOEJGR-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Ethylthio)-1-phenylethan-1-one
CID 82507
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
2-(1,3-Dithian-2-ylidene)-1-(4-methylphenyl)-5-phenyl-4-pentene-1,3-dione
CID 1715432
2-Tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
CID 2798084
5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925
1-(4-Methylphenyl)-2-methylsulfanylcarbothioylsulfanylethanone
CID 44427329
Ethyl 2-(4-methylphenyl)-2-oxoethyl trithiocarbonate
CID 44427332
2-Benzylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
CID 44427334
1-(4-Methylphenyl)-2-(2-phenylethylsulfanylcarbothioylsulfanyl)ethanone
CID 44427336
cis-2,6-Diphenyl-4-tetrahydrothiopyranone
CID 763695
(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione
CID 71469217
3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 2806060

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one?
The IUPAC name of 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one (CID 46933422) is 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one?
The canonical SMILES for 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one is CC(C)Cc1ccc(C(C)C(=O)C2SCCCS2)cc1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one?
The InChIKey is MMUMATXYXOEJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(18)17-19-9-4-10-20-17/h5-8,12-13,17H,4,9-11H2,1-3H3.
What are the key properties of 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one?
1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one has a molecular weight of 308.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one is sourced from PubChem (CID 46933422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).