1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone

C9H15NOS2 — CID 11736091

IUPAC1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
SMILESCC(=O)N1C(=S)SC[C@@H]1C(C)(C)C
InChIInChI=1S/C9H15NOS2/c1-6(11)10-7(9(2,3)4)5-13-8(10)12/h7H,5H2,1-4H3/t7-/m1/s1
InChIKeyHTTHQXIFRNUJHD-SSDOTTSWSA-N
MW217.36 g/mol
LogP2.28
Rot. Bonds

About 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone

1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone (PubChem CID 11736091) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
PubChem CID11736091
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
SMILESCC(=O)N1C(=S)SC[C@@H]1C(C)(C)C
InChIInChI=1S/C9H15NOS2/c1-6(11)10-7(9(2,3)4)5-13-8(10)12/h7H,5H2,1-4H3/t7-/m1/s1
InChIKeyHTTHQXIFRNUJHD-SSDOTTSWSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 52.28
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-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone (CID 11736091) is 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone is CC(=O)N1C(=S)SC[C@@H]1C(C)(C)C.
What is the InChIKey of 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is HTTHQXIFRNUJHD-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-6(11)10-7(9(2,3)4)5-13-8(10)12/h7H,5H2,1-4H3/t7-/m1/s1.
What are the key properties of 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone?
1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 217.36 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 11736091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).