methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate

C8H13NO2S2 — CID 58492640

IUPACmethyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
SMILESCOC(=O)CCCN1CCSC1=S
InChIInChI=1S/C8H13NO2S2/c1-11-7(10)3-2-4-9-5-6-13-8(9)12/h2-6H2,1H3
InChIKeyNPDLTQNBGCDPHE-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate

methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate (PubChem CID 58492640) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
PubChem CID58492640
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Namemethyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
SMILESCOC(=O)CCCN1CCSC1=S
InChIInChI=1S/C8H13NO2S2/c1-11-7(10)3-2-4-9-5-6-13-8(9)12/h2-6H2,1H3
InChIKeyNPDLTQNBGCDPHE-UHFFFAOYSA-N
XLogP1.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The IUPAC name of methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate (CID 58492640) is methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate.
What is the SMILES notation for methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The canonical SMILES for methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate is COC(=O)CCCN1CCSC1=S.
What is the InChIKey of methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The InChIKey is NPDLTQNBGCDPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-11-7(10)3-2-4-9-5-6-13-8(9)12/h2-6H2,1H3.
What are the key properties of methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate has a molecular weight of 219.33 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate is sourced from PubChem (CID 58492640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).