(1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

C10H16N2O4S6 — CID 3290221

IUPAC(1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CCC(NC(=S)SSC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H16N2O4S6/c13-21(14)3-1-7(5-21)11-9(17)19-20-10(18)12-8-2-4-22(15,16)6-8/h7-8H,1-6H2,(H,11,17)(H,12,18)
InChIKeyXUTMTEALVWZFQX-UHFFFAOYSA-N
MW420.65 g/mol
LogP0.49
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

(1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 3290221) has the molecular formula C10H16N2O4S6 and a molecular weight of 420.65 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID3290221
Molecular FormulaC10H16N2O4S6
Molecular Weight420.65 g/mol
Exact Mass419.94
IUPAC Name(1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESO=S1(=O)CCC(NC(=S)SSC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C10H16N2O4S6/c13-21(14)3-1-7(5-21)11-9(17)19-20-10(18)12-8-2-4-22(15,16)6-8/h7-8H,1-6H2,(H,11,17)(H,12,18)
InChIKeyXUTMTEALVWZFQX-UHFFFAOYSA-N
XLogP0.49
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 50.49
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 (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 3290221) is (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is O=S1(=O)CCC(NC(=S)SSC(=S)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is XUTMTEALVWZFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S6/c13-21(14)3-1-7(5-21)11-9(17)19-20-10(18)12-8-2-4-22(15,16)6-8/h7-8H,1-6H2,(H,11,17)(H,12,18).
What are the key properties of (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
(1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 420.65 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)carbamothioylsulfanyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 3290221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).