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

C9H15NOS2 — CID 59315711

IUPAC3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCSC1=S
InChIInChI=1S/C9H15NOS2/c1-9(2,3)6-7(11)10-4-5-13-8(10)12/h4-6H2,1-3H3
InChIKeyKUWFWLYCFCRUKK-UHFFFAOYSA-N
MW217.36 g/mol
LogP2.28
Rot. Bonds1

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

3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (PubChem CID 59315711) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
PubChem CID59315711
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCSC1=S
InChIInChI=1S/C9H15NOS2/c1-9(2,3)6-7(11)10-4-5-13-8(10)12/h4-6H2,1-3H3
InChIKeyKUWFWLYCFCRUKK-UHFFFAOYSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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'}

Analyze 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 88926
CID 88926
CID 11769595
CID 11769595
CID 11009405
CID 11009405
CID 11457987
CID 11457987
CID 11736091
CID 11736091
CID 12220064
CID 12220064
CID 70566640
CID 70566640
CID 10632577
CID 10632577
CID 11298914
CID 11298914
CID 11701400
CID 11701400
CID 12220060
CID 12220060
CID 44550747
CID 44550747

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (CID 59315711) is 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is CC(C)(C)CC(=O)N1CCSC1=S.
What is the InChIKey of 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The InChIKey is KUWFWLYCFCRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-9(2,3)6-7(11)10-4-5-13-8(10)12/h4-6H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one has a molecular weight of 217.36 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is sourced from PubChem (CID 59315711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).