8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane

C14H18ClNO2S — CID 118904232

IUPAC8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCSc1ccc(N2CCC3(CC2)OCCO3)c(Cl)c1
InChIInChI=1S/C14H18ClNO2S/c1-19-11-2-3-13(12(15)10-11)16-6-4-14(5-7-16)17-8-9-18-14/h2-3,10H,4-9H2,1H3
InChIKeyKATQLVGFURPMRY-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.41
Rot. Bonds2

About 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 118904232) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID118904232
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCSc1ccc(N2CCC3(CC2)OCCO3)c(Cl)c1
InChIInChI=1S/C14H18ClNO2S/c1-19-11-2-3-13(12(15)10-11)16-6-4-14(5-7-16)17-8-9-18-14/h2-3,10H,4-9H2,1H3
InChIKeyKATQLVGFURPMRY-UHFFFAOYSA-N
XLogP3.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 118904232) is 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane is CSc1ccc(N2CCC3(CC2)OCCO3)c(Cl)c1.
What is the InChIKey of 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is KATQLVGFURPMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-19-11-2-3-13(12(15)10-11)16-6-4-14(5-7-16)17-8-9-18-14/h2-3,10H,4-9H2,1H3.
What are the key properties of 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 299.82 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-methylsulfanylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 118904232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).