ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid

C7H13NO2S2 — CID 155121710

IUPACethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid
SMILESCCSCC(=O)N(CC)C(=O)S
InChIInChI=1S/C7H13NO2S2/c1-3-8(7(10)11)6(9)5-12-4-2/h3-5H2,1-2H3,(H,10,11)
InChIKeyRWADVAXKKBGTAS-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.64
Rot. Bonds4

About ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid

ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid (PubChem CID 155121710) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid.

Molecular Properties

Compound Nameethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid
PubChem CID155121710
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Nameethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid
SMILESCCSCC(=O)N(CC)C(=O)S
InChIInChI=1S/C7H13NO2S2/c1-3-8(7(10)11)6(9)5-12-4-2/h3-5H2,1-2H3,(H,10,11)
InChIKeyRWADVAXKKBGTAS-UHFFFAOYSA-N
XLogP1.64
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid?
The IUPAC name of ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid (CID 155121710) is ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid.
What is the SMILES notation for ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid?
The canonical SMILES for ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid is CCSCC(=O)N(CC)C(=O)S.
What is the InChIKey of ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid?
The InChIKey is RWADVAXKKBGTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-3-8(7(10)11)6(9)5-12-4-2/h3-5H2,1-2H3,(H,10,11).
What are the key properties of ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid?
ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid has a molecular weight of 207.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-ethylsulfanylacetyl)carbamothioic S-acid is sourced from PubChem (CID 155121710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).