ethyl N-ethyl-N-sulfanylcarbamodithioate

C5H11NS3 — CID 131862890

IUPACethyl N-ethyl-N-sulfanylcarbamodithioate
SMILESCCSC(=S)N(S)CC
InChIInChI=1S/C5H11NS3/c1-3-6(8)5(7)9-4-2/h8H,3-4H2,1-2H3
InChIKeyJUMJNERQAKRUKM-UHFFFAOYSA-N
MW181.35 g/mol
LogP2.19
Rot. Bonds2

About ethyl N-ethyl-N-sulfanylcarbamodithioate

ethyl N-ethyl-N-sulfanylcarbamodithioate (PubChem CID 131862890) has the molecular formula C5H11NS3 and a molecular weight of 181.35 g/mol. Its IUPAC name is ethyl N-ethyl-N-sulfanylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-ethyl-N-sulfanylcarbamodithioate
PubChem CID131862890
Molecular FormulaC5H11NS3
Molecular Weight181.35 g/mol
Exact Mass181.01
IUPAC Nameethyl N-ethyl-N-sulfanylcarbamodithioate
SMILESCCSC(=S)N(S)CC
InChIInChI=1S/C5H11NS3/c1-3-6(8)5(7)9-4-2/h8H,3-4H2,1-2H3
InChIKeyJUMJNERQAKRUKM-UHFFFAOYSA-N
XLogP2.19
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethyl-N-sulfanylcarbamodithioate?
The IUPAC name of ethyl N-ethyl-N-sulfanylcarbamodithioate (CID 131862890) is ethyl N-ethyl-N-sulfanylcarbamodithioate.
What is the SMILES notation for ethyl N-ethyl-N-sulfanylcarbamodithioate?
The canonical SMILES for ethyl N-ethyl-N-sulfanylcarbamodithioate is CCSC(=S)N(S)CC.
What is the InChIKey of ethyl N-ethyl-N-sulfanylcarbamodithioate?
The InChIKey is JUMJNERQAKRUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS3/c1-3-6(8)5(7)9-4-2/h8H,3-4H2,1-2H3.
What are the key properties of ethyl N-ethyl-N-sulfanylcarbamodithioate?
ethyl N-ethyl-N-sulfanylcarbamodithioate has a molecular weight of 181.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethyl-N-sulfanylcarbamodithioate is sourced from PubChem (CID 131862890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).