N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C14H18N2OS2 — CID 106299194

IUPACN-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCSc1ccccc1NC1=NC2(CCOCC2)CS1
InChIInChI=1S/C14H18N2OS2/c1-18-12-5-3-2-4-11(12)15-13-16-14(10-19-13)6-8-17-9-7-14/h2-5H,6-10H2,1H3,(H,15,16)
InChIKeySMQGDNQNVNCOEJ-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.47
Rot. Bonds2

About N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 106299194) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID106299194
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC NameN-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCSc1ccccc1NC1=NC2(CCOCC2)CS1
InChIInChI=1S/C14H18N2OS2/c1-18-12-5-3-2-4-11(12)15-13-16-14(10-19-13)6-8-17-9-7-14/h2-5H,6-10H2,1H3,(H,15,16)
InChIKeySMQGDNQNVNCOEJ-UHFFFAOYSA-N
XLogP3.47
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 106299194) is N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is CSc1ccccc1NC1=NC2(CCOCC2)CS1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is SMQGDNQNVNCOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-18-12-5-3-2-4-11(12)15-13-16-14(10-19-13)6-8-17-9-7-14/h2-5H,6-10H2,1H3,(H,15,16).
What are the key properties of N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 294.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 106299194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).