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

C7H13NO2S3 — CID 3093519

IUPACethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S3/c1-2-12-7(11)8-6-3-4-13(9,10)5-6/h6H,2-5H2,1H3,(H,8,11)
InChIKeyLJAXSYJYCQOYLP-UHFFFAOYSA-N
MW239.39 g/mol
LogP0.80
Rot. Bonds2

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

ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 3093519) has the molecular formula C7H13NO2S3 and a molecular weight of 239.39 g/mol. Its IUPAC name is ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID3093519
Molecular FormulaC7H13NO2S3
Molecular Weight239.39 g/mol
Exact Mass239.01
IUPAC Nameethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S3/c1-2-12-7(11)8-6-3-4-13(9,10)5-6/h6H,2-5H2,1H3,(H,8,11)
InChIKeyLJAXSYJYCQOYLP-UHFFFAOYSA-N
XLogP0.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
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 ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 3093519) is ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is CCSC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is LJAXSYJYCQOYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S3/c1-2-12-7(11)8-6-3-4-13(9,10)5-6/h6H,2-5H2,1H3,(H,8,11).
What are the key properties of ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 239.39 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 3093519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).