2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone

C16H16N2OS2 — CID 5051944

IUPAC2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone
SMILESCc1cc(C)n(C(C(=O)c2ccccc2)=C2SCCS2)n1
InChIInChI=1S/C16H16N2OS2/c1-11-10-12(2)18(17-11)14(16-20-8-9-21-16)15(19)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyKSEYSKUXARBKKX-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.99
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone

2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone (PubChem CID 5051944) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone
PubChem CID5051944
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone
SMILESCc1cc(C)n(C(C(=O)c2ccccc2)=C2SCCS2)n1
InChIInChI=1S/C16H16N2OS2/c1-11-10-12(2)18(17-11)14(16-20-8-9-21-16)15(19)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyKSEYSKUXARBKKX-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone (CID 5051944) is 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone is Cc1cc(C)n(C(C(=O)c2ccccc2)=C2SCCS2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone?
The InChIKey is KSEYSKUXARBKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-11-10-12(2)18(17-11)14(16-20-8-9-21-16)15(19)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone?
2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone has a molecular weight of 316.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone is sourced from PubChem (CID 5051944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).