1-(5-benzoyl-1,3-dithian-5-yl)ethanone

C13H14O2S2 — CID 142756789

IUPAC1-(5-benzoyl-1,3-dithian-5-yl)ethanone
SMILESCC(=O)C1(C(=O)c2ccccc2)CSCSC1
InChIInChI=1S/C13H14O2S2/c1-10(14)13(7-16-9-17-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyAPMARPQKSCPRGK-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.88
Rot. Bonds3

About 1-(5-benzoyl-1,3-dithian-5-yl)ethanone

1-(5-benzoyl-1,3-dithian-5-yl)ethanone (PubChem CID 142756789) has the molecular formula C13H14O2S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-(5-benzoyl-1,3-dithian-5-yl)ethanone.

Molecular Properties

Compound Name1-(5-benzoyl-1,3-dithian-5-yl)ethanone
PubChem CID142756789
Molecular FormulaC13H14O2S2
Molecular Weight266.39 g/mol
Exact Mass266.04
IUPAC Name1-(5-benzoyl-1,3-dithian-5-yl)ethanone
SMILESCC(=O)C1(C(=O)c2ccccc2)CSCSC1
InChIInChI=1S/C13H14O2S2/c1-10(14)13(7-16-9-17-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyAPMARPQKSCPRGK-UHFFFAOYSA-N
XLogP2.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
iron;1-phenylethanone
CID 70488357
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
3-(3-methylbenzoyl)oxetane-3-carboxylic acid
CID 116922434
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one
CID 102597166
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
lithium 1-phenylethanone
CID 22269591
potassium 1-phenylethanone
CID 19980201

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzoyl-1,3-dithian-5-yl)ethanone?
The IUPAC name of 1-(5-benzoyl-1,3-dithian-5-yl)ethanone (CID 142756789) is 1-(5-benzoyl-1,3-dithian-5-yl)ethanone.
What is the SMILES notation for 1-(5-benzoyl-1,3-dithian-5-yl)ethanone?
The canonical SMILES for 1-(5-benzoyl-1,3-dithian-5-yl)ethanone is CC(=O)C1(C(=O)c2ccccc2)CSCSC1.
What is the InChIKey of 1-(5-benzoyl-1,3-dithian-5-yl)ethanone?
The InChIKey is APMARPQKSCPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S2/c1-10(14)13(7-16-9-17-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 1-(5-benzoyl-1,3-dithian-5-yl)ethanone?
1-(5-benzoyl-1,3-dithian-5-yl)ethanone has a molecular weight of 266.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzoyl-1,3-dithian-5-yl)ethanone is sourced from PubChem (CID 142756789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).