2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile

C14H20N2OS — CID 91697755

IUPAC2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile
SMILESN#CC12CCCCC1C1(CCCCC1)NC(=S)O2
InChIInChI=1S/C14H20N2OS/c15-10-14-9-5-2-6-11(14)13(16-12(18)17-14)7-3-1-4-8-13/h11H,1-9H2,(H,16,18)
InChIKeyZHTRGQPFVHEEKZ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.05
Rot. Bonds

About 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile

2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile (PubChem CID 91697755) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile
PubChem CID91697755
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile
SMILESN#CC12CCCCC1C1(CCCCC1)NC(=S)O2
InChIInChI=1S/C14H20N2OS/c15-10-14-9-5-2-6-11(14)13(16-12(18)17-14)7-3-1-4-8-13/h11H,1-9H2,(H,16,18)
InChIKeyZHTRGQPFVHEEKZ-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile?
The IUPAC name of 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile (CID 91697755) is 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile.
What is the SMILES notation for 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile?
The canonical SMILES for 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile is N#CC12CCCCC1C1(CCCCC1)NC(=S)O2.
What is the InChIKey of 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile?
The InChIKey is ZHTRGQPFVHEEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-10-14-9-5-2-6-11(14)13(16-12(18)17-14)7-3-1-4-8-13/h11H,1-9H2,(H,16,18).
What are the key properties of 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile?
2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile has a molecular weight of 264.39 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidenespiro[3,4a,5,6,7,8-hexahydrobenzo[e][1,3]oxazine-4,1'-cyclohexane]-8a-carbonitrile is sourced from PubChem (CID 91697755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).