S-(2-iodoethyl) ethanethioate

C4H7IOS — CID 19083077

IUPACS-(2-iodoethyl) ethanethioate
SMILESCC(=O)SCCI
InChIInChI=1S/C4H7IOS/c1-4(6)7-3-2-5/h2-3H2,1H3
InChIKeySRWMIQCZJXNMHW-UHFFFAOYSA-N
MW230.07 g/mol
LogP1.70
Rot. Bonds2

About S-(2-iodoethyl) ethanethioate

S-(2-iodoethyl) ethanethioate (PubChem CID 19083077) has the molecular formula C4H7IOS and a molecular weight of 230.07 g/mol. Its IUPAC name is S-(2-iodoethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-iodoethyl) ethanethioate
PubChem CID19083077
Molecular FormulaC4H7IOS
Molecular Weight230.07 g/mol
Exact Mass229.93
IUPAC NameS-(2-iodoethyl) ethanethioate
SMILESCC(=O)SCCI
InChIInChI=1S/C4H7IOS/c1-4(6)7-3-2-5/h2-3H2,1H3
InChIKeySRWMIQCZJXNMHW-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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Related Compounds

S-(3-iodopropyl) ethanethioate
CID 23295756
S-methyl 2-iodoethanethioate
CID 15145875
S-ethyl 2-iodoethanethioate
CID 15145872
(2-Iodo-2-oxoethyl)-dimethylsulfanium
CID 21621471
S-ethyl ethanethioate;rutherfordium
CID 59985058
S-(1-iodoethyl) ethanethioate
CID 88430345
S-propyl 2-iodoethanethioate
CID 89174341
S-(4-iodobutyl) ethanethioate
CID 90077373
3-Ethylsulfanylpropanoyl iodide
CID 90341255
S-pentyl 2-iodoethanethioate
CID 174877237
CID 177444834
CID 177444834

Frequently Asked Questions

What is the IUPAC name of S-(2-iodoethyl) ethanethioate?
The IUPAC name of S-(2-iodoethyl) ethanethioate (CID 19083077) is S-(2-iodoethyl) ethanethioate.
What is the SMILES notation for S-(2-iodoethyl) ethanethioate?
The canonical SMILES for S-(2-iodoethyl) ethanethioate is CC(=O)SCCI.
What is the InChIKey of S-(2-iodoethyl) ethanethioate?
The InChIKey is SRWMIQCZJXNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7IOS/c1-4(6)7-3-2-5/h2-3H2,1H3.
What are the key properties of S-(2-iodoethyl) ethanethioate?
S-(2-iodoethyl) ethanethioate 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-(2-iodoethyl) ethanethioate is sourced from PubChem (CID 19083077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).