(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate

C9H13NO4S4 — CID 3650678

IUPAC(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CC=C(SC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H13NO4S4/c11-17(12)3-1-7(5-17)10-9(15)16-8-2-4-18(13,14)6-8/h2,7H,1,3-6H2,(H,10,15)
InChIKeyIYTKGLVJHDDOEC-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.09
Rot. Bonds2

About (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate

(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 3650678) has the molecular formula C9H13NO4S4 and a molecular weight of 327.47 g/mol. Its IUPAC name is (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Name(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID3650678
Molecular FormulaC9H13NO4S4
Molecular Weight327.47 g/mol
Exact Mass326.97
IUPAC Name(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CC=C(SC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H13NO4S4/c11-17(12)3-1-7(5-17)10-9(15)16-8-2-4-18(13,14)6-8/h2,7H,1,3-6H2,(H,10,15)
InChIKeyIYTKGLVJHDDOEC-UHFFFAOYSA-N
XLogP0.09
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 3650678) is (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate is O=S1(=O)CC=C(SC(=S)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is IYTKGLVJHDDOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S4/c11-17(12)3-1-7(5-17)10-9(15)16-8-2-4-18(13,14)6-8/h2,7H,1,3-6H2,(H,10,15).
What are the key properties of (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate?
(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 327.47 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 3650678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).