7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine

C14H27NO4S2 — CID 64610658

IUPAC7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCCNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2
InChIInChI=1S/C14H27NO4S2/c1-3-6-15-12-4-5-14(18-7-8-19-14)11-13(12)20-9-10-21(2,16)17/h12-13,15H,3-11H2,1-2H3
InChIKeyXNWUQDSLLONNAP-UHFFFAOYSA-N
MW337.51 g/mol
LogP1.43
Rot. Bonds7

About 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine

7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64610658) has the molecular formula C14H27NO4S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64610658
Molecular FormulaC14H27NO4S2
Molecular Weight337.51 g/mol
Exact Mass337.14
IUPAC Name7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCCNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2
InChIInChI=1S/C14H27NO4S2/c1-3-6-15-12-4-5-14(18-7-8-19-14)11-13(12)20-9-10-21(2,16)17/h12-13,15H,3-11H2,1-2H3
InChIKeyXNWUQDSLLONNAP-UHFFFAOYSA-N
XLogP1.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 64610658) is 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine is CCCNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2.
What is the InChIKey of 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is XNWUQDSLLONNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S2/c1-3-6-15-12-4-5-14(18-7-8-19-14)11-13(12)20-9-10-21(2,16)17/h12-13,15H,3-11H2,1-2H3.
What are the key properties of 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine?
7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 337.51 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64610658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).