(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate

C11H17NO4S4 — CID 7470368

IUPAC(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCN(C(=S)SCC1=CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO4S4/c1-12(10-3-5-20(15,16)8-10)11(17)18-6-9-2-4-19(13,14)7-9/h2,10H,3-8H2,1H3/t10-/m0/s1
InChIKeyLLZLTLNDJSZBGN-JTQLQIEISA-N
MW355.53 g/mol
LogP0.48
Rot. Bonds3

About (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate

(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (PubChem CID 7470368) has the molecular formula C11H17NO4S4 and a molecular weight of 355.53 g/mol. Its IUPAC name is (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.

Molecular Properties

Compound Name(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
PubChem CID7470368
Molecular FormulaC11H17NO4S4
Molecular Weight355.53 g/mol
Exact Mass355.00
IUPAC Name(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCN(C(=S)SCC1=CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO4S4/c1-12(10-3-5-20(15,16)8-10)11(17)18-6-9-2-4-19(13,14)7-9/h2,10H,3-8H2,1H3/t10-/m0/s1
InChIKeyLLZLTLNDJSZBGN-JTQLQIEISA-N
XLogP0.48
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 50.48
H-Bond Donors ≤ 50
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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Related Compounds

(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 3711555
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
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
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
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
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 16564052
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The IUPAC name of (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (CID 7470368) is (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.
What is the SMILES notation for (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The canonical SMILES for (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is CN(C(=S)SCC1=CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The InChIKey is LLZLTLNDJSZBGN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NO4S4/c1-12(10-3-5-20(15,16)8-10)11(17)18-6-9-2-4-19(13,14)7-9/h2,10H,3-8H2,1H3/t10-/m0/s1.
What are the key properties of (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate has a molecular weight of 355.53 g/mol, XLogP of 0.48, 3 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)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is sourced from PubChem (CID 7470368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).