S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate

C5H8ClNO2S — CID 130011162

IUPACS-ethyl N-(2-chloro-2-oxoethyl)carbamothioate
SMILESCCSC(=O)NCC(=O)Cl
InChIInChI=1S/C5H8ClNO2S/c1-2-10-5(9)7-3-4(6)8/h2-3H2,1H3,(H,7,9)
InChIKeyKDKCYEUSUBQIOF-UHFFFAOYSA-N
MW181.64 g/mol
LogP1.21
Rot. Bonds3

About S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate

S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate (PubChem CID 130011162) has the molecular formula C5H8ClNO2S and a molecular weight of 181.64 g/mol. Its IUPAC name is S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate.

Molecular Properties

Compound NameS-ethyl N-(2-chloro-2-oxoethyl)carbamothioate
PubChem CID130011162
Molecular FormulaC5H8ClNO2S
Molecular Weight181.64 g/mol
Exact Mass181.00
IUPAC NameS-ethyl N-(2-chloro-2-oxoethyl)carbamothioate
SMILESCCSC(=O)NCC(=O)Cl
InChIInChI=1S/C5H8ClNO2S/c1-2-10-5(9)7-3-4(6)8/h2-3H2,1H3,(H,7,9)
InChIKeyKDKCYEUSUBQIOF-UHFFFAOYSA-N
XLogP1.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.64
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate?
The IUPAC name of S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate (CID 130011162) is S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate.
What is the SMILES notation for S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate?
The canonical SMILES for S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate is CCSC(=O)NCC(=O)Cl.
What is the InChIKey of S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate?
The InChIKey is KDKCYEUSUBQIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO2S/c1-2-10-5(9)7-3-4(6)8/h2-3H2,1H3,(H,7,9).
What are the key properties of S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate?
S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate has a molecular weight of 181.64 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-(2-chloro-2-oxoethyl)carbamothioate is sourced from PubChem (CID 130011162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).