ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate

C15H21NOS2 — CID 42597388

IUPACethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
SMILESCCSC(=S)N1C(Cc2ccccc2)COC1(C)C
InChIInChI=1S/C15H21NOS2/c1-4-19-14(18)16-13(11-17-15(16,2)3)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyXUJZWRRERAVRNH-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.70
Rot. Bonds3

About ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate

ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate (PubChem CID 42597388) has the molecular formula C15H21NOS2 and a molecular weight of 295.47 g/mol. Its IUPAC name is ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate.

Molecular Properties

Compound Nameethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
PubChem CID42597388
Molecular FormulaC15H21NOS2
Molecular Weight295.47 g/mol
Exact Mass295.11
IUPAC Nameethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
SMILESCCSC(=S)N1C(Cc2ccccc2)COC1(C)C
InChIInChI=1S/C15H21NOS2/c1-4-19-14(18)16-13(11-17-15(16,2)3)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyXUJZWRRERAVRNH-UHFFFAOYSA-N
XLogP3.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.70
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 ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate?
The IUPAC name of ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate (CID 42597388) is ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate.
What is the SMILES notation for ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate?
The canonical SMILES for ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate is CCSC(=S)N1C(Cc2ccccc2)COC1(C)C.
What is the InChIKey of ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate?
The InChIKey is XUJZWRRERAVRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS2/c1-4-19-14(18)16-13(11-17-15(16,2)3)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3.
What are the key properties of ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate?
ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate has a molecular weight of 295.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-2,2-dimethyl-1,3-oxazolidine-3-carbodithioate is sourced from PubChem (CID 42597388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).