3-(1,3-benzodithiol-2-ylidene)butan-2-one

C11H10OS2 — CID 58690623

IUPAC3-(1,3-benzodithiol-2-ylidene)butan-2-one
SMILESCC(=O)C(C)=C1Sc2ccccc2S1
InChIInChI=1S/C11H10OS2/c1-7(8(2)12)11-13-9-5-3-4-6-10(9)14-11/h3-6H,1-2H3
InChIKeyNFHXYZJNJQIDDN-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.70
Rot. Bonds1

About 3-(1,3-benzodithiol-2-ylidene)butan-2-one

3-(1,3-benzodithiol-2-ylidene)butan-2-one (PubChem CID 58690623) has the molecular formula C11H10OS2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1,3-benzodithiol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodithiol-2-ylidene)butan-2-one
PubChem CID58690623
Molecular FormulaC11H10OS2
Molecular Weight222.33 g/mol
Exact Mass222.02
IUPAC Name3-(1,3-benzodithiol-2-ylidene)butan-2-one
SMILESCC(=O)C(C)=C1Sc2ccccc2S1
InChIInChI=1S/C11H10OS2/c1-7(8(2)12)11-13-9-5-3-4-6-10(9)14-11/h3-6H,1-2H3
InChIKeyNFHXYZJNJQIDDN-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodithiol-2-ylidene)butan-2-one?
The IUPAC name of 3-(1,3-benzodithiol-2-ylidene)butan-2-one (CID 58690623) is 3-(1,3-benzodithiol-2-ylidene)butan-2-one.
What is the SMILES notation for 3-(1,3-benzodithiol-2-ylidene)butan-2-one?
The canonical SMILES for 3-(1,3-benzodithiol-2-ylidene)butan-2-one is CC(=O)C(C)=C1Sc2ccccc2S1.
What is the InChIKey of 3-(1,3-benzodithiol-2-ylidene)butan-2-one?
The InChIKey is NFHXYZJNJQIDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS2/c1-7(8(2)12)11-13-9-5-3-4-6-10(9)14-11/h3-6H,1-2H3.
What are the key properties of 3-(1,3-benzodithiol-2-ylidene)butan-2-one?
3-(1,3-benzodithiol-2-ylidene)butan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodithiol-2-ylidene)butan-2-one is sourced from PubChem (CID 58690623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).