4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile

C12H18N2OS — CID 5369107

IUPAC4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile
SMILESCC(C)C1NC(=S)OC2(C#N)CCCCC12
InChIInChI=1S/C12H18N2OS/c1-8(2)10-9-5-3-4-6-12(9,7-13)15-11(16)14-10/h8-10H,3-6H2,1-2H3,(H,14,16)
InChIKeyVFLGXYHEGPUGEQ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.37
Rot. Bonds1

About 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile

4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile (PubChem CID 5369107) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile.

Molecular Properties

Compound Name4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile
PubChem CID5369107
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile
SMILESCC(C)C1NC(=S)OC2(C#N)CCCCC12
InChIInChI=1S/C12H18N2OS/c1-8(2)10-9-5-3-4-6-12(9,7-13)15-11(16)14-10/h8-10H,3-6H2,1-2H3,(H,14,16)
InChIKeyVFLGXYHEGPUGEQ-UHFFFAOYSA-N
XLogP2.37
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile with MolForge

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Related Compounds

Spiro[cyclohexane-1,4(-(2-thioxooctahydrobenzo[e] [1,3]oxazine-8a-carbonitrile)]
CID 91697755

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile?
The IUPAC name of 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile (CID 5369107) is 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile.
What is the SMILES notation for 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile?
The canonical SMILES for 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile is CC(C)C1NC(=S)OC2(C#N)CCCCC12.
What is the InChIKey of 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile?
The InChIKey is VFLGXYHEGPUGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8(2)10-9-5-3-4-6-12(9,7-13)15-11(16)14-10/h8-10H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile?
4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile has a molecular weight of 238.36 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-sulfanylidene-4,4a,5,6,7,8-hexahydro-3H-benzo[e][1,3]oxazine-8a-carbonitrile is sourced from PubChem (CID 5369107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).