3-(4-methylsulfanylanilino)cyclohex-2-en-1-one

C13H15NOS — CID 17380137

IUPAC3-(4-methylsulfanylanilino)cyclohex-2-en-1-one
SMILESCSc1ccc(NC2=CC(=O)CCC2)cc1
InChIInChI=1S/C13H15NOS/c1-16-13-7-5-10(6-8-13)14-11-3-2-4-12(15)9-11/h5-9,14H,2-4H2,1H3
InChIKeyRXVLYUWPNJAYRE-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.46
Rot. Bonds3

About 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one

3-(4-methylsulfanylanilino)cyclohex-2-en-1-one (PubChem CID 17380137) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylsulfanylanilino)cyclohex-2-en-1-one
PubChem CID17380137
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-(4-methylsulfanylanilino)cyclohex-2-en-1-one
SMILESCSc1ccc(NC2=CC(=O)CCC2)cc1
InChIInChI=1S/C13H15NOS/c1-16-13-7-5-10(6-8-13)14-11-3-2-4-12(15)9-11/h5-9,14H,2-4H2,1H3
InChIKeyRXVLYUWPNJAYRE-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one?
The IUPAC name of 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one (CID 17380137) is 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one?
The canonical SMILES for 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one is CSc1ccc(NC2=CC(=O)CCC2)cc1.
What is the InChIKey of 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one?
The InChIKey is RXVLYUWPNJAYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-16-13-7-5-10(6-8-13)14-11-3-2-4-12(15)9-11/h5-9,14H,2-4H2,1H3.
What are the key properties of 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one?
3-(4-methylsulfanylanilino)cyclohex-2-en-1-one has a molecular weight of 233.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylanilino)cyclohex-2-en-1-one is sourced from PubChem (CID 17380137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).