butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate

C8H13NO2S2 — CID 22414319

IUPACbutyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(=S)N1
InChIInChI=1S/C8H13NO2S2/c1-2-3-4-11-7(10)6-5-13-8(12)9-6/h6H,2-5H2,1H3,(H,9,12)
InChIKeyNHTMJYKIVIJWLX-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.32
Rot. Bonds4

About butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate

butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate (PubChem CID 22414319) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate
PubChem CID22414319
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Namebutyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(=S)N1
InChIInChI=1S/C8H13NO2S2/c1-2-3-4-11-7(10)6-5-13-8(12)9-6/h6H,2-5H2,1H3,(H,9,12)
InChIKeyNHTMJYKIVIJWLX-UHFFFAOYSA-N
XLogP1.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

octyl 2-oxo-1,3-thiazolidine-4-carboxylate
CID 15184550
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
hexadecyl 5-oxothiomorpholine-3-carboxylate
CID 13245540
butyl (2S)-piperidine-2-carboxylate
CID 54130362
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
butyl (2R,6R)-6-methylpiperidine-2-carboxylate
CID 7047096
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
butyl (6R)-6-methylpiperidine-2-carboxylate chloride
CID 53313724
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539

Frequently Asked Questions

What is the IUPAC name of butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate (CID 22414319) is butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(=S)N1.
What is the InChIKey of butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
The InChIKey is NHTMJYKIVIJWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-2-3-4-11-7(10)6-5-13-8(12)9-6/h6H,2-5H2,1H3,(H,9,12).
What are the key properties of butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate?
butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate has a molecular weight of 219.33 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-sulfanylidene-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 22414319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).