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

C15H12N2OS2 — CID 10040475

IUPAC5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCC1(C)OC(=S)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIInChI=1S/C15H12N2OS2/c1-15(2)11-7-9(13-6-4-10(8-16)20-13)3-5-12(11)17-14(19)18-15/h3-7H,1-2H3,(H,17,19)
InChIKeyXSBJYXLVQYKJTL-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.25
Rot. Bonds1

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

5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (PubChem CID 10040475) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
PubChem CID10040475
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC Name5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
SMILESCC1(C)OC(=S)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIInChI=1S/C15H12N2OS2/c1-15(2)11-7-9(13-6-4-10(8-16)20-13)3-5-12(11)17-14(19)18-15/h3-7H,1-2H3,(H,17,19)
InChIKeyXSBJYXLVQYKJTL-UHFFFAOYSA-N
XLogP4.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-benzonitrile
CID 9839078
4-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9904429
3-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluorobenzonitrile
CID 9904865
4-(2,4,4-Trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 10424022
4-[2-(Trifluoromethyl)-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazine-6-yl]-2-thiophenecarbonitrile
CID 23435580
4-Methyl-5-(2,4,4-trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 23435589
5-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9878929
4-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-thiophene-2-carbonitrile
CID 9943699
5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)benzene-1,3-dicarbonitrile
CID 9996069
3-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-5-methylbenzonitrile
CID 11722813
5-(2,4,4-Trimethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 12043185
4-(2,2,4,4-Tetramethyl-1,4-dihydro-2H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile
CID 23435593

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile (CID 10040475) is 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is CC1(C)OC(=S)Nc2ccc(-c3ccc(C#N)s3)cc21.
What is the InChIKey of 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
The InChIKey is XSBJYXLVQYKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2/c1-15(2)11-7-9(13-6-4-10(8-16)20-13)3-5-12(11)17-14(19)18-15/h3-7H,1-2H3,(H,17,19).
What are the key properties of 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile?
5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile has a molecular weight of 300.41 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 10040475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).