(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione

C12H15NOS2 — CID 163812315

IUPAC(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione
SMILESCC(S)N1C(=S)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C12H15NOS2/c1-9(15)13-11(8-14-12(13)16)7-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3/t9?,11-/m1/s1
InChIKeyNOIYZHOOQFYZTF-HCCKASOXSA-N
MW253.39 g/mol
LogP2.49
Rot. Bonds3

About (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione

(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione (PubChem CID 163812315) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione
PubChem CID163812315
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione
SMILESCC(S)N1C(=S)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C12H15NOS2/c1-9(15)13-11(8-14-12(13)16)7-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3/t9?,11-/m1/s1
InChIKeyNOIYZHOOQFYZTF-HCCKASOXSA-N
XLogP2.49
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione?
The IUPAC name of (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione (CID 163812315) is (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione.
What is the SMILES notation for (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione?
The canonical SMILES for (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione is CC(S)N1C(=S)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione?
The InChIKey is NOIYZHOOQFYZTF-HCCKASOXSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-9(15)13-11(8-14-12(13)16)7-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3/t9?,11-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione?
(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione has a molecular weight of 253.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidine-2-thione is sourced from PubChem (CID 163812315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).