S-ethyl 2-iodoethanethioate

C4H7IOS — CID 15145872

IUPACS-ethyl 2-iodoethanethioate
SMILESCCSC(=O)CI
InChIInChI=1S/C4H7IOS/c1-2-7-4(6)3-5/h2-3H2,1H3
InChIKeyCNKMUZJCNZVMIP-UHFFFAOYSA-N
MW230.07 g/mol
LogP1.70
Rot. Bonds2

About S-ethyl 2-iodoethanethioate

S-ethyl 2-iodoethanethioate (PubChem CID 15145872) has the molecular formula C4H7IOS and a molecular weight of 230.07 g/mol. Its IUPAC name is S-ethyl 2-iodoethanethioate.

Molecular Properties

Compound NameS-ethyl 2-iodoethanethioate
PubChem CID15145872
Molecular FormulaC4H7IOS
Molecular Weight230.07 g/mol
Exact Mass229.93
IUPAC NameS-ethyl 2-iodoethanethioate
SMILESCCSC(=O)CI
InChIInChI=1S/C4H7IOS/c1-2-7-4(6)3-5/h2-3H2,1H3
InChIKeyCNKMUZJCNZVMIP-UHFFFAOYSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-iodoethanethioate?
The IUPAC name of S-ethyl 2-iodoethanethioate (CID 15145872) is S-ethyl 2-iodoethanethioate.
What is the SMILES notation for S-ethyl 2-iodoethanethioate?
The canonical SMILES for S-ethyl 2-iodoethanethioate is CCSC(=O)CI.
What is the InChIKey of S-ethyl 2-iodoethanethioate?
The InChIKey is CNKMUZJCNZVMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7IOS/c1-2-7-4(6)3-5/h2-3H2,1H3.
What are the key properties of S-ethyl 2-iodoethanethioate?
S-ethyl 2-iodoethanethioate has a molecular weight of 230.07 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-iodoethanethioate is sourced from PubChem (CID 15145872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).