1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione

C10H12N2O2S4 — CID 12581067

IUPAC1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSC1=S)N1CCSC1=S
InChIInChI=1S/C10H12N2O2S4/c13-7(11-3-5-17-9(11)15)1-2-8(14)12-4-6-18-10(12)16/h1-6H2
InChIKeyDWHPCLYGCSTFJJ-UHFFFAOYSA-N
MW320.49 g/mol
LogP1.49
Rot. Bonds3

About 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione

1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione (PubChem CID 12581067) has the molecular formula C10H12N2O2S4 and a molecular weight of 320.49 g/mol. Its IUPAC name is 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione
PubChem CID12581067
Molecular FormulaC10H12N2O2S4
Molecular Weight320.49 g/mol
Exact Mass319.98
IUPAC Name1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSC1=S)N1CCSC1=S
InChIInChI=1S/C10H12N2O2S4/c13-7(11-3-5-17-9(11)15)1-2-8(14)12-4-6-18-10(12)16/h1-6H2
InChIKeyDWHPCLYGCSTFJJ-UHFFFAOYSA-N
XLogP1.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Rhodanine, 3,3'-hexamethylenedi-
CID 210685
2-Succinimidoethyl 1-pyrrolidinecarbodithioate
CID 575232
Bas 00531484
CID 262963
3-Methyl-5-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23856537
2-Thiazolidinethione, 3,3'-(1,6-dioxo-1,6-hexanediyl)bis-
CID 4866772
3,3'-Butylenebis-rhodanine
CID 15354681
1-(2-oxopyrrolidin-1-yl)ethyl N,N-dimethylcarbamodithioate
CID 102442170
1-(2-oxopyrrolidin-1-yl)ethyl N,N-diethylcarbamodithioate
CID 102442172
1-(2-Oxopyrrolidin-1-yl)ethyl pyrrolidine-1-carbodithioate
CID 102442174
3,3'-Disulfanediylbis[1-(2-thioxothiazolidin-3-yl)propan-1-one]
CID 134817414
5-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139237266
3-Butyl-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139237267

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione?
The IUPAC name of 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione (CID 12581067) is 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione is O=C(CCC(=O)N1CCSC1=S)N1CCSC1=S.
What is the InChIKey of 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione?
The InChIKey is DWHPCLYGCSTFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S4/c13-7(11-3-5-17-9(11)15)1-2-8(14)12-4-6-18-10(12)16/h1-6H2.
What are the key properties of 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione?
1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione has a molecular weight of 320.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-sulfanylidene-1,3-thiazolidin-3-yl)butane-1,4-dione is sourced from PubChem (CID 12581067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).