N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine

C17H25NOS2 — CID 134143085

IUPACN-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2CSC3(CCCCC3)S2)cc1
InChIInChI=1S/C17H25NOS2/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-20-17(21-16)9-5-2-6-10-17/h1,3-4,7-8,16,18H,2,5-6,9-14H2
InChIKeyIPRUKNODGOFJGL-UHFFFAOYSA-N
MW323.53 g/mol
LogP4.16
Rot. Bonds6

About N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine

N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine (PubChem CID 134143085) has the molecular formula C17H25NOS2 and a molecular weight of 323.53 g/mol. Its IUPAC name is N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine.

Molecular Properties

Compound NameN-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
PubChem CID134143085
Molecular FormulaC17H25NOS2
Molecular Weight323.53 g/mol
Exact Mass323.14
IUPAC NameN-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
SMILESc1ccc(OCCNCC2CSC3(CCCCC3)S2)cc1
InChIInChI=1S/C17H25NOS2/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-20-17(21-16)9-5-2-6-10-17/h1,3-4,7-8,16,18H,2,5-6,9-14H2
InChIKeyIPRUKNODGOFJGL-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 54.16
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-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine?
The IUPAC name of N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine (CID 134143085) is N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine.
What is the SMILES notation for N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine?
The canonical SMILES for N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine is c1ccc(OCCNCC2CSC3(CCCCC3)S2)cc1.
What is the InChIKey of N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine?
The InChIKey is IPRUKNODGOFJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS2/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-20-17(21-16)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-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine?
N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine has a molecular weight of 323.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithiaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine is sourced from PubChem (CID 134143085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).