benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate

C16H21NOS2 — CID 15166728

IUPACbenzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate
SMILESS=C(SCc1ccccc1)N1CCOC12CCCCC2
InChIInChI=1S/C16H21NOS2/c19-15(20-13-14-7-3-1-4-8-14)17-11-12-18-16(17)9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-13H2
InChIKeyFGNACRUGDJPPLF-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.20
Rot. Bonds2

About benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate

benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate (PubChem CID 15166728) has the molecular formula C16H21NOS2 and a molecular weight of 307.48 g/mol. Its IUPAC name is benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate.

Molecular Properties

Compound Namebenzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate
PubChem CID15166728
Molecular FormulaC16H21NOS2
Molecular Weight307.48 g/mol
Exact Mass307.11
IUPAC Namebenzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate
SMILESS=C(SCc1ccccc1)N1CCOC12CCCCC2
InChIInChI=1S/C16H21NOS2/c19-15(20-13-14-7-3-1-4-8-14)17-11-12-18-16(17)9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-13H2
InChIKeyFGNACRUGDJPPLF-UHFFFAOYSA-N
XLogP4.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate
CID 15166725
5-Phenylspiro[1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazole-3,1'-cyclohexane]
CID 321337
Oxazolidine, 4-(phenylmethyl)-3-[(phenylthio)methyl]-, (4S)-
CID 12012906
2-Phenylethyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate
CID 42597143
2-Phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate
CID 42597144
2-Phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate
CID 42597149
Ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
CID 42597388
2-Phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
CID 42600799
(4R)-4-benzyl-3-(benzylsulfanylmethyl)-1,3-oxazolidine
CID 101210021
(4R)-4-benzyl-3-(phenylsulfanylmethyl)-1,3-oxazolidine
CID 101210023
(5Z)-5-benzylidene-3-(2-methoxyethyl)-4-propyl-1,3-thiazolidine-2-thione
CID 132500835

Frequently Asked Questions

What is the IUPAC name of benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate?
The IUPAC name of benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate (CID 15166728) is benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate.
What is the SMILES notation for benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate?
The canonical SMILES for benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate is S=C(SCc1ccccc1)N1CCOC12CCCCC2.
What is the InChIKey of benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate?
The InChIKey is FGNACRUGDJPPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS2/c19-15(20-13-14-7-3-1-4-8-14)17-11-12-18-16(17)9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-13H2.
What are the key properties of benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate?
benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate has a molecular weight of 307.48 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-oxa-4-azaspiro[4.5]decane-4-carbodithioate is sourced from PubChem (CID 15166728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).