2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate

C15H21NOS2 — CID 42597149

IUPAC2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate
SMILESCC1COC(C)(C)N1C(=S)SCCc1ccccc1
InChIInChI=1S/C15H21NOS2/c1-12-11-17-15(2,3)16(12)14(18)19-10-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeySFXFBTRWNFTRKE-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.70
Rot. Bonds3

About 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate

2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate (PubChem CID 42597149) has the molecular formula C15H21NOS2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate.

Molecular Properties

Compound Name2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate
PubChem CID42597149
Molecular FormulaC15H21NOS2
Molecular Weight295.47 g/mol
Exact Mass295.11
IUPAC Name2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate
SMILESCC1COC(C)(C)N1C(=S)SCCc1ccccc1
InChIInChI=1S/C15H21NOS2/c1-12-11-17-15(2,3)16(12)14(18)19-10-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeySFXFBTRWNFTRKE-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 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate?
The IUPAC name of 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate (CID 42597149) is 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate.
What is the SMILES notation for 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate?
The canonical SMILES for 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate is CC1COC(C)(C)N1C(=S)SCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate?
The InChIKey is SFXFBTRWNFTRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS2/c1-12-11-17-15(2,3)16(12)14(18)19-10-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate?
2-phenylethyl 2,2,4-trimethyl-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 2-phenylethyl 2,2,4-trimethyl-1,3-oxazolidine-3-carbodithioate is sourced from PubChem (CID 42597149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).