1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

C8H13NOS2 — CID 10965601

IUPAC1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESCCC(=O)N1C(=S)SCC1(C)C
InChIInChI=1S/C8H13NOS2/c1-4-6(10)9-7(11)12-5-8(9,2)3/h4-5H2,1-3H3
InChIKeyVJDFQYIQHAPQEX-UHFFFAOYSA-N
MW203.33 g/mol
LogP2.04
Rot. Bonds1

About 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (PubChem CID 10965601) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
PubChem CID10965601
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC Name1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
SMILESCCC(=O)N1C(=S)SCC1(C)C
InChIInChI=1S/C8H13NOS2/c1-4-6(10)9-7(11)12-5-8(9,2)3/h4-5H2,1-3H3
InChIKeyVJDFQYIQHAPQEX-UHFFFAOYSA-N
XLogP2.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.04
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-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The IUPAC name of 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one (CID 10965601) is 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one.
What is the SMILES notation for 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The canonical SMILES for 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is CCC(=O)N1C(=S)SCC1(C)C.
What is the InChIKey of 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
The InChIKey is VJDFQYIQHAPQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS2/c1-4-6(10)9-7(11)12-5-8(9,2)3/h4-5H2,1-3H3.
What are the key properties of 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one?
1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one has a molecular weight of 203.33 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one is sourced from PubChem (CID 10965601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).