1-(1,3-dithian-2-ylidene)propan-2-one

C7H10OS2 — CID 11159611

IUPAC1-(1,3-dithian-2-ylidene)propan-2-one
SMILESCC(=O)C=C1SCCCS1
InChIInChI=1S/C7H10OS2/c1-6(8)5-7-9-3-2-4-10-7/h5H,2-4H2,1H3
InChIKeyQIUWBMIOOREUBM-UHFFFAOYSA-N
MW174.29 g/mol
LogP2.29
Rot. Bonds1

About 1-(1,3-dithian-2-ylidene)propan-2-one

1-(1,3-dithian-2-ylidene)propan-2-one (PubChem CID 11159611) has the molecular formula C7H10OS2 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-(1,3-dithian-2-ylidene)propan-2-one.

Molecular Properties

Compound Name1-(1,3-dithian-2-ylidene)propan-2-one
PubChem CID11159611
Molecular FormulaC7H10OS2
Molecular Weight174.29 g/mol
Exact Mass174.02
IUPAC Name1-(1,3-dithian-2-ylidene)propan-2-one
SMILESCC(=O)C=C1SCCCS1
InChIInChI=1S/C7H10OS2/c1-6(8)5-7-9-3-2-4-10-7/h5H,2-4H2,1H3
InChIKeyQIUWBMIOOREUBM-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-Bis(methylsulfanyl)but-3-en-2-one
CID 10942778
4,4-Bis(ethylsulfanyl)but-3-en-2-one
CID 12916500
5-Methylsulfanylthiophen-3-one
CID 14200531
1-(1,3-Dithiolan-2-ylidene)propan-2-one
CID 11400938
2,6-Bis(methylsulfanyl)thiopyran-4-one
CID 85849574
4,4-Bis(butylsulfanyl)but-3-en-2-one
CID 85902578
1,1,1-Tris(methylsulfanyl)but-3-en-2-one
CID 10921721
1-(1,3-Dithian-2-ylidene)-1-iodopropan-2-one
CID 12118519
5-(Trideuteriomethylsulfanyl)thiophen-3-one
CID 101626536
4-Deuterio-5-methylsulfanylthiophen-3-one
CID 101626537
1,1,1-Trideuterio-4,4-bis(methylsulfanyl)but-3-en-2-one
CID 101718859
1,1,1,3-Tetradeuterio-4,4-bis(methylsulfanyl)but-3-en-2-one
CID 101718860

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-ylidene)propan-2-one?
The IUPAC name of 1-(1,3-dithian-2-ylidene)propan-2-one (CID 11159611) is 1-(1,3-dithian-2-ylidene)propan-2-one.
What is the SMILES notation for 1-(1,3-dithian-2-ylidene)propan-2-one?
The canonical SMILES for 1-(1,3-dithian-2-ylidene)propan-2-one is CC(=O)C=C1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-ylidene)propan-2-one?
The InChIKey is QIUWBMIOOREUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS2/c1-6(8)5-7-9-3-2-4-10-7/h5H,2-4H2,1H3.
What are the key properties of 1-(1,3-dithian-2-ylidene)propan-2-one?
1-(1,3-dithian-2-ylidene)propan-2-one has a molecular weight of 174.29 g/mol, XLogP of 2.29, 1 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-ylidene)propan-2-one is sourced from PubChem (CID 11159611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).