3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile

C18H16N2OS — CID 11722813

IUPAC3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(=S)N3)c1
InChIInChI=1S/C18H16N2OS/c1-11-6-12(10-19)8-14(7-11)13-4-5-16-15(9-13)18(2,3)21-17(22)20-16/h4-9H,1-3H3,(H,20,22)
InChIKeyNGXWFLCNLTYJKI-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.50
Rot. Bonds1

About 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile

3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile (PubChem CID 11722813) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile
PubChem CID11722813
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(=S)N3)c1
InChIInChI=1S/C18H16N2OS/c1-11-6-12(10-19)8-14(7-11)13-4-5-16-15(9-13)18(2,3)21-17(22)20-16/h4-9H,1-3H3,(H,20,22)
InChIKeyNGXWFLCNLTYJKI-UHFFFAOYSA-N
XLogP4.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile?
The IUPAC name of 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile (CID 11722813) is 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile.
What is the SMILES notation for 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile?
The canonical SMILES for 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile is Cc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(=S)N3)c1.
What is the InChIKey of 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile?
The InChIKey is NGXWFLCNLTYJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-11-6-12(10-19)8-14(7-11)13-4-5-16-15(9-13)18(2,3)21-17(22)20-16/h4-9H,1-3H3,(H,20,22).
What are the key properties of 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile?
3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile has a molecular weight of 308.41 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile is sourced from PubChem (CID 11722813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).