[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

C12H20N2O4S6 — CID 3097317

IUPAC[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C(=S)SSC(=S)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S6/c1-13(9-3-5-23(15,16)7-9)11(19)21-22-12(20)14(2)10-4-6-24(17,18)8-10/h9-10H,3-8H2,1-2H3
InChIKeyMUETWXQELDDWNM-UHFFFAOYSA-N
MW448.70 g/mol
LogP1.18
Rot. Bonds2

About [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (PubChem CID 3097317) has the molecular formula C12H20N2O4S6 and a molecular weight of 448.70 g/mol. Its IUPAC name is [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.

Molecular Properties

Compound Name[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
PubChem CID3097317
Molecular FormulaC12H20N2O4S6
Molecular Weight448.70 g/mol
Exact Mass447.97
IUPAC Name[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C(=S)SSC(=S)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S6/c1-13(9-3-5-23(15,16)7-9)11(19)21-22-12(20)14(2)10-4-6-24(17,18)8-10/h9-10H,3-8H2,1-2H3
InChIKeyMUETWXQELDDWNM-UHFFFAOYSA-N
XLogP1.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The IUPAC name of [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (CID 3097317) is [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.
What is the SMILES notation for [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The canonical SMILES for [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is CN(C(=S)SSC(=S)N(C)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The InChIKey is MUETWXQELDDWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S6/c1-13(9-3-5-23(15,16)7-9)11(19)21-22-12(20)14(2)10-4-6-24(17,18)8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate has a molecular weight of 448.70 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]sulfanyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is sourced from PubChem (CID 3097317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).