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

C10H15NO4S4 — CID 3711555

IUPAC(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C(=S)SC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO4S4/c1-11(8-2-4-18(12,13)6-8)10(16)17-9-3-5-19(14,15)7-9/h3,8H,2,4-7H2,1H3
InChIKeyWYTLVPMGUUHING-UHFFFAOYSA-N
MW341.50 g/mol
LogP0.44
Rot. Bonds2

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

(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (PubChem CID 3711555) 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) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.

Molecular Properties

Compound Name(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
PubChem CID3711555
Molecular FormulaC10H15NO4S4
Molecular Weight341.50 g/mol
Exact Mass340.99
IUPAC Name(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C(=S)SC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO4S4/c1-11(8-2-4-18(12,13)6-8)10(16)17-9-3-5-19(14,15)7-9/h3,8H,2,4-7H2,1H3
InChIKeyWYTLVPMGUUHING-UHFFFAOYSA-N
XLogP0.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 50.44
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

(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7470368
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 3784415
butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 40507251
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (CID 3711555) is (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.
What is the SMILES notation for (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The canonical SMILES for (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is CN(C(=S)SC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The InChIKey is WYTLVPMGUUHING-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S4/c1-11(8-2-4-18(12,13)6-8)10(16)17-9-3-5-19(14,15)7-9/h3,8H,2,4-7H2,1H3.
What are the key properties of (1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate has a molecular weight of 341.50 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 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)-N-methylcarbamodithioate is sourced from PubChem (CID 3711555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).