N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

C13H22N2OS — CID 136746915

IUPACN-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESC1COC(C/N=C2/NC3CCCCC3CS2)C1
InChIInChI=1S/C13H22N2OS/c1-2-6-12-10(4-1)9-17-13(15-12)14-8-11-5-3-7-16-11/h10-12H,1-9H2,(H,14,15)
InChIKeyKHAXICYMCDHOJK-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.42
Rot. Bonds2

About N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136746915) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136746915
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESC1COC(C/N=C2/NC3CCCCC3CS2)C1
InChIInChI=1S/C13H22N2OS/c1-2-6-12-10(4-1)9-17-13(15-12)14-8-11-5-3-7-16-11/h10-12H,1-9H2,(H,14,15)
InChIKeyKHAXICYMCDHOJK-UHFFFAOYSA-N
XLogP2.42
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136746915) is N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is C1COC(C/N=C2/NC3CCCCC3CS2)C1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is KHAXICYMCDHOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-6-12-10(4-1)9-17-13(15-12)14-8-11-5-3-7-16-11/h10-12H,1-9H2,(H,14,15).
What are the key properties of N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 254.40 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136746915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).