benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate

C16H23NOS2 — CID 15166725

IUPACbenzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate
SMILESCC(C)(C)C1(C)OCCN1C(=S)SCc1ccccc1
InChIInChI=1S/C16H23NOS2/c1-15(2,3)16(4)17(10-11-18-16)14(19)20-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyFRQJLLCCRUHSBW-UHFFFAOYSA-N
MW309.50 g/mol
LogP4.30
Rot. Bonds2

About benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate

benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate (PubChem CID 15166725) has the molecular formula C16H23NOS2 and a molecular weight of 309.50 g/mol. Its IUPAC name is benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate.

Molecular Properties

Compound Namebenzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate
PubChem CID15166725
Molecular FormulaC16H23NOS2
Molecular Weight309.50 g/mol
Exact Mass309.12
IUPAC Namebenzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate
SMILESCC(C)(C)C1(C)OCCN1C(=S)SCc1ccccc1
InChIInChI=1S/C16H23NOS2/c1-15(2,3)16(4)17(10-11-18-16)14(19)20-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyFRQJLLCCRUHSBW-UHFFFAOYSA-N
XLogP4.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 54.30
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 benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate?
The IUPAC name of benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate (CID 15166725) is benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate.
What is the SMILES notation for benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate?
The canonical SMILES for benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate is CC(C)(C)C1(C)OCCN1C(=S)SCc1ccccc1.
What is the InChIKey of benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate?
The InChIKey is FRQJLLCCRUHSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS2/c1-15(2,3)16(4)17(10-11-18-16)14(19)20-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3.
What are the key properties of benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate?
benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate has a molecular weight of 309.50 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate is sourced from PubChem (CID 15166725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).