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

C9H15NOS2 — CID 10632577

IUPAC1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
SMILESCC(=O)N1C(=S)SCC1C(C)(C)C
InChIInChI=1S/C9H15NOS2/c1-6(11)10-7(9(2,3)4)5-13-8(10)12/h7H,5H2,1-4H3
InChIKeyHTTHQXIFRNUJHD-UHFFFAOYSA-N
MW217.36 g/mol
LogP2.28
Rot. Bonds

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

1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone (PubChem CID 10632577) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
PubChem CID10632577
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
SMILESCC(=O)N1C(=S)SCC1C(C)(C)C
InChIInChI=1S/C9H15NOS2/c1-6(11)10-7(9(2,3)4)5-13-8(10)12/h7H,5H2,1-4H3
InChIKeyHTTHQXIFRNUJHD-UHFFFAOYSA-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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Related Compounds

2,2-Dimethyl-1-(2-thioxothiazolidin-3-yl)propan-1-one
CID 11769595
1-[(4S)-4-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propan-1-one
CID 11009405
(S)-1-(4-(tert-Butyl)-2-thioxothiazolidin-3-yl)ethan-1-one
CID 11736091
(R)-1-(4-isopropyl-2-thioxothiazolidin-3-yl)ethanone
CID 11745744
(S)-1-(4-isopropyl-2-thioxothiazolidin-3-yl)ethanone
CID 11745745
1-(4-(1-Methylethyl)-2-thioxo-3-thiazolidinyl)ethanone
CID 10774524
Ctk1D1187
CID 11298914
2-Thiazolidinethione, 4-(1-methylethyl)-3-(1-oxobutyl)-, (4S)-
CID 11701400
Isoamylrhodanin
CID 12220060
1-[(5S)-5-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
CID 135040062
2,2,2-trifluoro-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone
CID 102009177
1-[(4S)-4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 10824287

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The IUPAC name of 1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone (CID 10632577) is 1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The canonical SMILES for 1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone is CC(=O)N1C(=S)SCC1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The InChIKey is HTTHQXIFRNUJHD-UHFFFAOYSA-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.
What are the key properties of 1-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
1-(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-(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone is sourced from PubChem (CID 10632577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).