4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C8H15NOS — CID 122497897

IUPAC4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESSN1CCOC2CCCCC21
InChIInChI=1S/C8H15NOS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-8,11H,1-6H2
InChIKeySBGKVGFEOIUFKH-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.47
Rot. Bonds

About 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 122497897) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID122497897
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESSN1CCOC2CCCCC21
InChIInChI=1S/C8H15NOS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-8,11H,1-6H2
InChIKeySBGKVGFEOIUFKH-UHFFFAOYSA-N
XLogP1.47
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 122497897) is 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is SN1CCOC2CCCCC21.
What is the InChIKey of 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is SBGKVGFEOIUFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-8,11H,1-6H2.
What are the key properties of 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 173.28 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 122497897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).