[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate

C12H20N2O4S6 — CID 51496111

IUPAC[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
SMILESC[C@]1(NC(=S)SSC(=S)N[C@@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S6/c1-11(3-5-23(15,16)7-11)13-9(19)21-22-10(20)14-12(2)4-6-24(17,18)8-12/h3-8H2,1-2H3,(H,13,19)(H,14,20)/t11-,12-/m0/s1
InChIKeyWCXMGOYWIPEICD-RYUDHWBXSA-N
MW448.70 g/mol
LogP1.27
Rot. Bonds2

About [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate

[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate (PubChem CID 51496111) has the molecular formula C12H20N2O4S6 and a molecular weight of 448.70 g/mol. Its IUPAC name is [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate.

Molecular Properties

Compound Name[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
PubChem CID51496111
Molecular FormulaC12H20N2O4S6
Molecular Weight448.70 g/mol
Exact Mass447.97
IUPAC Name[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
SMILESC[C@]1(NC(=S)SSC(=S)N[C@@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S6/c1-11(3-5-23(15,16)7-11)13-9(19)21-22-10(20)14-12(2)4-6-24(17,18)8-12/h3-8H2,1-2H3,(H,13,19)(H,14,20)/t11-,12-/m0/s1
InChIKeyWCXMGOYWIPEICD-RYUDHWBXSA-N
XLogP1.27
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 51.27
H-Bond Donors ≤ 52
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 [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate?
The IUPAC name of [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate (CID 51496111) is [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate.
What is the SMILES notation for [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate?
The canonical SMILES for [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate is C[C@]1(NC(=S)SSC(=S)N[C@@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate?
The InChIKey is WCXMGOYWIPEICD-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H20N2O4S6/c1-11(3-5-23(15,16)7-11)13-9(19)21-22-10(20)14-12(2)4-6-24(17,18)8-12/h3-8H2,1-2H3,(H,13,19)(H,14,20)/t11-,12-/m0/s1.
What are the key properties of [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate?
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate has a molecular weight of 448.70 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate is sourced from PubChem (CID 51496111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).