1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone

C12H13NOS2 — CID 25215307

IUPAC1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
SMILESCC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C12H13NOS2/c1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m1/s1
InChIKeySHIOICUNOVAZNH-LLVKDONJSA-N
MW251.38 g/mol
LogP2.48
Rot. Bonds2

About 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone

1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone (PubChem CID 25215307) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
PubChem CID25215307
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
SMILESCC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C12H13NOS2/c1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m1/s1
InChIKeySHIOICUNOVAZNH-LLVKDONJSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.48
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 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone (CID 25215307) is 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone is CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is SHIOICUNOVAZNH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone?
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 251.38 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 25215307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).