2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one

C16H16OS — CID 12950147

IUPAC2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one
SMILESCC1=CCCC(C)(C#CSc2ccccc2)C1=O
InChIInChI=1S/C16H16OS/c1-13-7-6-10-16(2,15(13)17)11-12-18-14-8-4-3-5-9-14/h3-5,7-9H,6,10H2,1-2H3
InChIKeyVHGLJKVDNFCDBN-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.06
Rot. Bonds1

About 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one

2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one (PubChem CID 12950147) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one
PubChem CID12950147
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one
SMILESCC1=CCCC(C)(C#CSc2ccccc2)C1=O
InChIInChI=1S/C16H16OS/c1-13-7-6-10-16(2,15(13)17)11-12-18-14-8-4-3-5-9-14/h3-5,7-9H,6,10H2,1-2H3
InChIKeyVHGLJKVDNFCDBN-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one?
The IUPAC name of 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one (CID 12950147) is 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one?
The canonical SMILES for 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one is CC1=CCCC(C)(C#CSc2ccccc2)C1=O.
What is the InChIKey of 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one?
The InChIKey is VHGLJKVDNFCDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-13-7-6-10-16(2,15(13)17)11-12-18-14-8-4-3-5-9-14/h3-5,7-9H,6,10H2,1-2H3.
What are the key properties of 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one?
2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one has a molecular weight of 256.37 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(2-phenylsulfanylethynyl)cyclohex-2-en-1-one is sourced from PubChem (CID 12950147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).