N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine

C17H25NO2S — CID 134153527

IUPACN-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2CSC3(CCCCC3)O2)cc1
InChIInChI=1S/C17H25NO2S/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-21-17(20-16)9-5-2-6-10-17/h1,3-4,7-8,16,18H,2,5-6,9-14H2
InChIKeySTPLWRDJTCMAMP-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.45
Rot. Bonds6

About N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine

N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine (PubChem CID 134153527) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine.

Molecular Properties

Compound NameN-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine
PubChem CID134153527
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2CSC3(CCCCC3)O2)cc1
InChIInChI=1S/C17H25NO2S/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-21-17(20-16)9-5-2-6-10-17/h1,3-4,7-8,16,18H,2,5-6,9-14H2
InChIKeySTPLWRDJTCMAMP-UHFFFAOYSA-N
XLogP3.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.45
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-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine?
The IUPAC name of N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine (CID 134153527) is N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine.
What is the SMILES notation for N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine?
The canonical SMILES for N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine is c1ccc(OCCNCC2CSC3(CCCCC3)O2)cc1.
What is the InChIKey of N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine?
The InChIKey is STPLWRDJTCMAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-21-17(20-16)9-5-2-6-10-17/h1,3-4,7-8,16,18H,2,5-6,9-14H2.
What are the key properties of N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine?
N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine has a molecular weight of 307.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxa-4-thiaspiro[4.5]decan-2-ylmethyl)-2-phenoxyethanamine is sourced from PubChem (CID 134153527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).