2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one

C15H18OS2 — CID 14085995

IUPAC2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one
SMILESCC(C)(C)C(C(=O)c1ccccc1)=C1SCCS1
InChIInChI=1S/C15H18OS2/c1-15(2,3)12(14-17-9-10-18-14)13(16)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyNBGHJVGDYDOFNY-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.61
Rot. Bonds2

About 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one

2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one (PubChem CID 14085995) has the molecular formula C15H18OS2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one
PubChem CID14085995
Molecular FormulaC15H18OS2
Molecular Weight278.44 g/mol
Exact Mass278.08
IUPAC Name2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one
SMILESCC(C)(C)C(C(=O)c1ccccc1)=C1SCCS1
InChIInChI=1S/C15H18OS2/c1-15(2,3)12(14-17-9-10-18-14)13(16)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyNBGHJVGDYDOFNY-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.61
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 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one?
The IUPAC name of 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one (CID 14085995) is 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one?
The canonical SMILES for 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one is CC(C)(C)C(C(=O)c1ccccc1)=C1SCCS1.
What is the InChIKey of 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one?
The InChIKey is NBGHJVGDYDOFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS2/c1-15(2,3)12(14-17-9-10-18-14)13(16)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one?
2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-1-phenylbutan-1-one is sourced from PubChem (CID 14085995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).