(2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate

C5H5NOS3 — CID 88515840

IUPAC(2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate
SMILESO=C1CCN1SC(=S)C=S
InChIInChI=1S/C5H5NOS3/c7-4-1-2-6(4)10-5(9)3-8/h3H,1-2H2
InChIKeyWTIISKVKVKGPCB-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.19
Rot. Bonds2

About (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate

(2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate (PubChem CID 88515840) has the molecular formula C5H5NOS3 and a molecular weight of 191.30 g/mol. Its IUPAC name is (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate.

Molecular Properties

Compound Name(2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate
PubChem CID88515840
Molecular FormulaC5H5NOS3
Molecular Weight191.30 g/mol
Exact Mass190.95
IUPAC Name(2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate
SMILESO=C1CCN1SC(=S)C=S
InChIInChI=1S/C5H5NOS3/c7-4-1-2-6(4)10-5(9)3-8/h3H,1-2H2
InChIKeyWTIISKVKVKGPCB-UHFFFAOYSA-N
XLogP1.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxoazetidin-1-yl)sulfanylacetic acid
CID 71415813
S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate
CID 158660231
1-(2,2-difluoroethenyl)azetidin-2-one
CID 143412253
2,5-dioxopyrrolidine-1-carbodithioic acid
CID 10552626
CID 86087838
CID 86087838
1-silylazetidin-2-one
CID 71361238
1-methylsulfanylpiperidin-2-one
CID 123366332
1-[(2-oxoazepan-1-yl)tetrasulfanyl]azepan-2-one
CID 71345797
(2-oxopyrrolidin-1-yl) dihydrogen phosphate
CID 67651665
O-(2,5-dioxopyrrolidin-1-yl) 4-oxopentanethioate
CID 11977600
carbamodithioic acid;1-prop-2-enylpyrrolidin-2-one
CID 175478973
1,5-dimethyl-1,5-diazocane-2,6-dione;molecular iodine
CID 160619641

Frequently Asked Questions

What is the IUPAC name of (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate?
The IUPAC name of (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate (CID 88515840) is (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate.
What is the SMILES notation for (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate?
The canonical SMILES for (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate is O=C1CCN1SC(=S)C=S.
What is the InChIKey of (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate?
The InChIKey is WTIISKVKVKGPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS3/c7-4-1-2-6(4)10-5(9)3-8/h3H,1-2H2.
What are the key properties of (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate?
(2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate has a molecular weight of 191.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazetidin-1-yl) 2-sulfanylideneethanedithioate is sourced from PubChem (CID 88515840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).