methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

C7H13NO2S3 — CID 4318230

IUPACmethyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCSC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S3/c1-8(7(11)12-2)6-3-4-13(9,10)5-6/h6H,3-5H2,1-2H3
InChIKeyBCBHHTKUFITSOT-UHFFFAOYSA-N
MW239.39 g/mol
LogP0.75
Rot. Bonds1

About methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate

methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (PubChem CID 4318230) has the molecular formula C7H13NO2S3 and a molecular weight of 239.39 g/mol. Its IUPAC name is methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
PubChem CID4318230
Molecular FormulaC7H13NO2S3
Molecular Weight239.39 g/mol
Exact Mass239.01
IUPAC Namemethyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCSC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S3/c1-8(7(11)12-2)6-3-4-13(9,10)5-6/h6H,3-5H2,1-2H3
InChIKeyBCBHHTKUFITSOT-UHFFFAOYSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The IUPAC name of methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate (CID 4318230) is methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.
What is the SMILES notation for methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The canonical SMILES for methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is CSC(=S)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
The InChIKey is BCBHHTKUFITSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S3/c1-8(7(11)12-2)6-3-4-13(9,10)5-6/h6H,3-5H2,1-2H3.
What are the key properties of methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate?
methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate has a molecular weight of 239.39 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate is sourced from PubChem (CID 4318230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).