N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine

C16H23NO2S — CID 79895201

IUPACN-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine
SMILESc1ccc(SCCNC2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-2-4-15(5-3-1)20-11-8-17-14-6-9-19-16(12-14)7-10-18-13-16/h1-5,14,17H,6-13H2
InChIKeyVRTWKQQWNSWGRN-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.71
Rot. Bonds5

About N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine

N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine (PubChem CID 79895201) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine
PubChem CID79895201
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine
SMILESc1ccc(SCCNC2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-2-4-15(5-3-1)20-11-8-17-14-6-9-19-16(12-14)7-10-18-13-16/h1-5,14,17H,6-13H2
InChIKeyVRTWKQQWNSWGRN-UHFFFAOYSA-N
XLogP2.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.71
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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Related Compounds

1,9-Dioxaspiro[5.5]undec-4-yl{2-[(4-fluorophenyl)sulfonyl]ethyl}amine
CID 70777270
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-(2-fluorophenyl)sulfanylethanamine
CID 79910817
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-(3-fluorophenyl)sulfanylethanamine
CID 79910822
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-(4-fluorophenyl)sulfanylethanamine
CID 79910825
(4R)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96580441
(4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96580442
N-[2-(2-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
CID 107136491
N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
CID 107136495
N-[2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
CID 107136501
2-ethyl-2-methyl-N-(2-phenylsulfanylethyl)oxan-4-amine
CID 64102839
2,2-dimethyl-N-(2-phenylsulfanylethyl)oxan-4-amine
CID 64103042
N-(2-phenylsulfanylethyl)-2-propan-2-yloxan-4-amine
CID 64103249

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine?
The IUPAC name of N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine (CID 79895201) is N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine is c1ccc(SCCNC2CCOC3(CCOC3)C2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine?
The InChIKey is VRTWKQQWNSWGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-4-15(5-3-1)20-11-8-17-14-6-9-19-16(12-14)7-10-18-13-16/h1-5,14,17H,6-13H2.
What are the key properties of N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine?
N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine has a molecular weight of 293.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79895201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).