2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione

C13H10O2S2 — CID 3063397

IUPAC2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccccc1)=C1SC=CS1
InChIInChI=1S/C13H10O2S2/c1-9(14)11(13-16-7-8-17-13)12(15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyJNTDCBXKTLYCCL-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.62
Rot. Bonds3

About 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione

2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione (PubChem CID 3063397) has the molecular formula C13H10O2S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione
PubChem CID3063397
Molecular FormulaC13H10O2S2
Molecular Weight262.36 g/mol
Exact Mass262.01
IUPAC Name2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccccc1)=C1SC=CS1
InChIInChI=1S/C13H10O2S2/c1-9(14)11(13-16-7-8-17-13)12(15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyJNTDCBXKTLYCCL-UHFFFAOYSA-N
XLogP3.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione?
The IUPAC name of 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione (CID 3063397) is 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione is CC(=O)C(C(=O)c1ccccc1)=C1SC=CS1.
What is the InChIKey of 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione?
The InChIKey is JNTDCBXKTLYCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S2/c1-9(14)11(13-16-7-8-17-13)12(15)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione?
2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione has a molecular weight of 262.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiol-2-ylidene)-1-phenylbutane-1,3-dione is sourced from PubChem (CID 3063397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).