4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile

C20H15NOS2 — CID 4019005

IUPAC4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CC(c2ccccc2)=C(C#N)C(=S)C1CC(=O)c1cccs1
InChIInChI=1S/C20H15NOS2/c1-13-10-16(14-6-3-2-4-7-14)17(12-21)20(23)15(13)11-18(22)19-8-5-9-24-19/h2-10,15H,11H2,1H3
InChIKeyXKOVCJNZZHGPAI-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.24
Rot. Bonds4

About 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile

4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile (PubChem CID 4019005) has the molecular formula C20H15NOS2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile
PubChem CID4019005
Molecular FormulaC20H15NOS2
Molecular Weight349.48 g/mol
Exact Mass349.06
IUPAC Name4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CC(c2ccccc2)=C(C#N)C(=S)C1CC(=O)c1cccs1
InChIInChI=1S/C20H15NOS2/c1-13-10-16(14-6-3-2-4-7-14)17(12-21)20(23)15(13)11-18(22)19-8-5-9-24-19/h2-10,15H,11H2,1H3
InChIKeyXKOVCJNZZHGPAI-UHFFFAOYSA-N
XLogP5.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile (CID 4019005) is 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile is CC1=CC(c2ccccc2)=C(C#N)C(=S)C1CC(=O)c1cccs1.
What is the InChIKey of 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is XKOVCJNZZHGPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NOS2/c1-13-10-16(14-6-3-2-4-7-14)17(12-21)20(23)15(13)11-18(22)19-8-5-9-24-19/h2-10,15H,11H2,1H3.
What are the key properties of 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile?
4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-2-phenyl-6-sulfanylidenecyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 4019005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).