2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate

C17H23NOS2 — CID 42597143

IUPAC2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate
SMILESS=C(SCCc1ccccc1)N1CCOC12CCCCC2
InChIInChI=1S/C17H23NOS2/c20-16(21-14-9-15-7-3-1-4-8-15)18-12-13-19-17(18)10-5-2-6-11-17/h1,3-4,7-8H,2,5-6,9-14H2
InChIKeyPXWRLISGAABMCV-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.24
Rot. Bonds3

About 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate

2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate (PubChem CID 42597143) has the molecular formula C17H23NOS2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate.

Molecular Properties

Compound Name2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate
PubChem CID42597143
Molecular FormulaC17H23NOS2
Molecular Weight321.51 g/mol
Exact Mass321.12
IUPAC Name2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate
SMILESS=C(SCCc1ccccc1)N1CCOC12CCCCC2
InChIInChI=1S/C17H23NOS2/c20-16(21-14-9-15-7-3-1-4-8-15)18-12-13-19-17(18)10-5-2-6-11-17/h1,3-4,7-8H,2,5-6,9-14H2
InChIKeyPXWRLISGAABMCV-UHFFFAOYSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate?
The IUPAC name of 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate (CID 42597143) is 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate.
What is the SMILES notation for 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate?
The canonical SMILES for 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate is S=C(SCCc1ccccc1)N1CCOC12CCCCC2.
What is the InChIKey of 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate?
The InChIKey is PXWRLISGAABMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS2/c20-16(21-14-9-15-7-3-1-4-8-15)18-12-13-19-17(18)10-5-2-6-11-17/h1,3-4,7-8H,2,5-6,9-14H2.
What are the key properties of 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate?
2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate has a molecular weight of 321.51 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate is sourced from PubChem (CID 42597143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).