6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one

C13H10O2S — CID 141015672

IUPAC6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C=C1CCC(Sc2ccccc2)=CC1=O
InChIInChI=1S/C13H10O2S/c14-9-10-6-7-12(8-13(10)15)16-11-4-2-1-3-5-11/h1-5,8H,6-7H2
InChIKeyZNFDEJBKDKQNJU-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.78
Rot. Bonds2

About 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one

6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 141015672) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID141015672
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C=C1CCC(Sc2ccccc2)=CC1=O
InChIInChI=1S/C13H10O2S/c14-9-10-6-7-12(8-13(10)15)16-11-4-2-1-3-5-11/h1-5,8H,6-7H2
InChIKeyZNFDEJBKDKQNJU-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one (CID 141015672) is 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one is O=C=C1CCC(Sc2ccccc2)=CC1=O.
What is the InChIKey of 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is ZNFDEJBKDKQNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-9-10-6-7-12(8-13(10)15)16-11-4-2-1-3-5-11/h1-5,8H,6-7H2.
What are the key properties of 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one?
6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 230.29 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxomethylidene)-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 141015672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).