(4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate

C15H18FNO2S2 — CID 821674

IUPAC(4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
SMILESFc1ccc(CSC(=S)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H18FNO2S2/c16-13-3-1-12(2-4-13)11-21-14(20)17-7-5-15(6-8-17)18-9-10-19-15/h1-4H,5-11H2
InChIKeyURVGTILOSDOHMP-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.18
Rot. Bonds2

About (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate

(4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate (PubChem CID 821674) has the molecular formula C15H18FNO2S2 and a molecular weight of 327.45 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
PubChem CID821674
Molecular FormulaC15H18FNO2S2
Molecular Weight327.45 g/mol
Exact Mass327.08
IUPAC Name(4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate
SMILESFc1ccc(CSC(=S)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H18FNO2S2/c16-13-3-1-12(2-4-13)11-21-14(20)17-7-5-15(6-8-17)18-9-10-19-15/h1-4H,5-11H2
InChIKeyURVGTILOSDOHMP-UHFFFAOYSA-N
XLogP3.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate?
The IUPAC name of (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate (CID 821674) is (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate.
What is the SMILES notation for (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate?
The canonical SMILES for (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate is Fc1ccc(CSC(=S)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate?
The InChIKey is URVGTILOSDOHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2S2/c16-13-3-1-12(2-4-13)11-21-14(20)17-7-5-15(6-8-17)18-9-10-19-15/h1-4H,5-11H2.
What are the key properties of (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate?
(4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate has a molecular weight of 327.45 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 1,4-dioxa-8-azaspiro[4.5]decane-8-carbodithioate is sourced from PubChem (CID 821674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).