N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C15H26N2OS — CID 103967978

IUPACN-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCC1(CNC2=NCC3(CCCCC3)CS2)CCCO1
InChIInChI=1S/C15H26N2OS/c1-14(6-5-9-18-14)10-16-13-17-11-15(12-19-13)7-3-2-4-8-15/h2-12H2,1H3,(H,16,17)
InChIKeyRODIGSGKRITSLJ-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.20
Rot. Bonds2

About N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967978) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967978
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC NameN-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCC1(CNC2=NCC3(CCCCC3)CS2)CCCO1
InChIInChI=1S/C15H26N2OS/c1-14(6-5-9-18-14)10-16-13-17-11-15(12-19-13)7-3-2-4-8-15/h2-12H2,1H3,(H,16,17)
InChIKeyRODIGSGKRITSLJ-UHFFFAOYSA-N
XLogP3.20
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967978) is N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is CC1(CNC2=NCC3(CCCCC3)CS2)CCCO1.
What is the InChIKey of N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is RODIGSGKRITSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-14(6-5-9-18-14)10-16-13-17-11-15(12-19-13)7-3-2-4-8-15/h2-12H2,1H3,(H,16,17).
What are the key properties of N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 282.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyloxolan-2-yl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).