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

C10H15NO4S4 — CID 3722386

IUPAC(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CC=C(CSC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H15NO4S4/c12-18(13)3-1-8(6-18)5-17-10(16)11-9-2-4-19(14,15)7-9/h1,9H,2-7H2,(H,11,16)
InChIKeyMMNRDPFBRPWSHY-UHFFFAOYSA-N
MW341.50 g/mol
LogP0.14
Rot. Bonds3

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

(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 3722386) has the molecular formula C10H15NO4S4 and a molecular weight of 341.50 g/mol. Its IUPAC name is (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Name(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID3722386
Molecular FormulaC10H15NO4S4
Molecular Weight341.50 g/mol
Exact Mass340.99
IUPAC Name(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CC=C(CSC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H15NO4S4/c12-18(13)3-1-8(6-18)5-17-10(16)11-9-2-4-19(14,15)7-9/h1,9H,2-7H2,(H,11,16)
InChIKeyMMNRDPFBRPWSHY-UHFFFAOYSA-N
XLogP0.14
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 3722386) is (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is O=S1(=O)CC=C(CSC(=S)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is MMNRDPFBRPWSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S4/c12-18(13)3-1-8(6-18)5-17-10(16)11-9-2-4-19(14,15)7-9/h1,9H,2-7H2,(H,11,16).
What are the key properties of (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 341.50 g/mol, XLogP of 0.14, 3 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)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 3722386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).