2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate

C14H19NOS2 — CID 42600799

IUPAC2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
SMILESCC1(C)OCCN1C(=S)SCCc1ccccc1
InChIInChI=1S/C14H19NOS2/c1-14(2)15(9-10-16-14)13(17)18-11-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyIKBFKJKFEIOQTR-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.32
Rot. Bonds3

About 2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate

2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate (PubChem CID 42600799) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate.

Molecular Properties

Compound Name2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
PubChem CID42600799
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate
SMILESCC1(C)OCCN1C(=S)SCCc1ccccc1
InChIInChI=1S/C14H19NOS2/c1-14(2)15(9-10-16-14)13(17)18-11-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyIKBFKJKFEIOQTR-UHFFFAOYSA-N
XLogP3.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.32
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-dimethyl-1,3-oxazolidine-3-carbodithioate?
The IUPAC name of 2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate (CID 42600799) is 2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate.
What is the SMILES notation for 2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate?
The canonical SMILES for 2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate is CC1(C)OCCN1C(=S)SCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate?
The InChIKey is IKBFKJKFEIOQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-14(2)15(9-10-16-14)13(17)18-11-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3.
What are the key properties of 2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate?
2-phenylethyl 2,2-dimethyl-1,3-oxazolidine-3-carbodithioate has a molecular weight of 281.45 g/mol, XLogP of 3.32, 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-dimethyl-1,3-oxazolidine-3-carbodithioate is sourced from PubChem (CID 42600799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).