1-(1,3-dithian-5-yl)propan-1-one

C7H12OS2 — CID 58364445

IUPAC1-(1,3-dithian-5-yl)propan-1-one
SMILESCCC(=O)C1CSCSC1
InChIInChI=1S/C7H12OS2/c1-2-7(8)6-3-9-5-10-4-6/h6H,2-5H2,1H3
InChIKeyDYUNLUPYYFVSOL-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.02
Rot. Bonds2

About 1-(1,3-dithian-5-yl)propan-1-one

1-(1,3-dithian-5-yl)propan-1-one (PubChem CID 58364445) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 1-(1,3-dithian-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,3-dithian-5-yl)propan-1-one
PubChem CID58364445
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name1-(1,3-dithian-5-yl)propan-1-one
SMILESCCC(=O)C1CSCSC1
InChIInChI=1S/C7H12OS2/c1-2-7(8)6-3-9-5-10-4-6/h6H,2-5H2,1H3
InChIKeyDYUNLUPYYFVSOL-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methylthian-4-one
CID 13081665
2,5-Dimethyltetrahydrothiopyran-4-one
CID 6420295
1,1-Bis(methylthiomethyl)propan-2-one
CID 12010355
3,5-Dimethyltetrahydrothiopyran-4-one
CID 13247942
cis-3,5-Dimethyl-1,2-dithian-4-one
CID 91750208
4-Methyl-1-methylsulfanylpentan-2-one
CID 21565342
4-Methyl-3-methylsulfanylpentan-2-one
CID 130027076
4-Methyl-1,1-bis(methylsulfanyl)pentan-3-one
CID 10965363
Methyl 2-methyl-3-oxopentanedithioate
CID 12743373
trans-2,5-Dimethyltetrahydro-4-thiopyrone
CID 129791335
Methyl 4-methyl-3-oxopentanedithioate
CID 130026884
1,3-Bis[(methylsulfanyl)methyl]butan-2-one
CID 138402890

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-5-yl)propan-1-one?
The IUPAC name of 1-(1,3-dithian-5-yl)propan-1-one (CID 58364445) is 1-(1,3-dithian-5-yl)propan-1-one.
What is the SMILES notation for 1-(1,3-dithian-5-yl)propan-1-one?
The canonical SMILES for 1-(1,3-dithian-5-yl)propan-1-one is CCC(=O)C1CSCSC1.
What is the InChIKey of 1-(1,3-dithian-5-yl)propan-1-one?
The InChIKey is DYUNLUPYYFVSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-2-7(8)6-3-9-5-10-4-6/h6H,2-5H2,1H3.
What are the key properties of 1-(1,3-dithian-5-yl)propan-1-one?
1-(1,3-dithian-5-yl)propan-1-one has a molecular weight of 176.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-5-yl)propan-1-one is sourced from PubChem (CID 58364445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).