2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate

C15H21NOS2 — CID 42597144

IUPAC2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate
SMILESCCC1(C)OCCN1C(=S)SCCc1ccccc1
InChIInChI=1S/C15H21NOS2/c1-3-15(2)16(10-11-17-15)14(18)19-12-9-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyNJBWMSSHRHAHPI-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.71
Rot. Bonds4

About 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate

2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate (PubChem CID 42597144) has the molecular formula C15H21NOS2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate.

Molecular Properties

Compound Name2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate
PubChem CID42597144
Molecular FormulaC15H21NOS2
Molecular Weight295.47 g/mol
Exact Mass295.11
IUPAC Name2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate
SMILESCCC1(C)OCCN1C(=S)SCCc1ccccc1
InChIInChI=1S/C15H21NOS2/c1-3-15(2)16(10-11-17-15)14(18)19-12-9-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyNJBWMSSHRHAHPI-UHFFFAOYSA-N
XLogP3.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.71
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 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate?
The IUPAC name of 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate (CID 42597144) is 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate.
What is the SMILES notation for 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate?
The canonical SMILES for 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate is CCC1(C)OCCN1C(=S)SCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate?
The InChIKey is NJBWMSSHRHAHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS2/c1-3-15(2)16(10-11-17-15)14(18)19-12-9-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3.
What are the key properties of 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate?
2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate has a molecular weight of 295.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-ethyl-2-methyl-1,3-oxazolidine-3-carbodithioate is sourced from PubChem (CID 42597144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).