N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

C17H25NO2S — CID 79902630

IUPACN-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(SCCNC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C17H25NO2S/c1-2-4-16(5-3-1)21-13-9-18-15-6-10-20-17(14-15)7-11-19-12-8-17/h1-5,15,18H,6-14H2
InChIKeyAIDQNRUTYPPKLB-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.10
Rot. Bonds5

About N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 79902630) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID79902630
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(SCCNC2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C17H25NO2S/c1-2-4-16(5-3-1)21-13-9-18-15-6-10-20-17(14-15)7-11-19-12-8-17/h1-5,15,18H,6-14H2
InChIKeyAIDQNRUTYPPKLB-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine (CID 79902630) is N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine is c1ccc(SCCNC2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is AIDQNRUTYPPKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-4-16(5-3-1)21-13-9-18-15-6-10-20-17(14-15)7-11-19-12-8-17/h1-5,15,18H,6-14H2.
What are the key properties of N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 307.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79902630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).