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

C12H20N2O4S6 — CID 6580252

IUPAC[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCN(C(=S)SSC(=S)N(C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=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/t9-,10-/m0/s1
InChIKeyMUETWXQELDDWNM-UWVGGRQHSA-N
MW448.70 g/mol
LogP1.18
Rot. Bonds2

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

[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (PubChem CID 6580252) has the molecular formula C12H20N2O4S6 and a molecular weight of 448.70 g/mol. Its IUPAC name is [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.

Molecular Properties

Compound Name[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
PubChem CID6580252
Molecular FormulaC12H20N2O4S6
Molecular Weight448.70 g/mol
Exact Mass447.97
IUPAC Name[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
SMILESCN(C(=S)SSC(=S)N(C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=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/t9-,10-/m0/s1
InChIKeyMUETWXQELDDWNM-UWVGGRQHSA-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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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
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
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
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
(1,1-dioxo-2,5-dihydrothiophen-3-yl) N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 3711555
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7470368
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171

Frequently Asked Questions

What is the IUPAC name of [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The IUPAC name of [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate (CID 6580252) is [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate.
What is the SMILES notation for [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The canonical SMILES for [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is CN(C(=S)SSC(=S)N(C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
The InChIKey is MUETWXQELDDWNM-UWVGGRQHSA-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/t9-,10-/m0/s1.
What are the key properties of [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate?
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-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 [[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate is sourced from PubChem (CID 6580252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).