S-phenyl 2-iodoethanethioate

C8H7IOS — CID 71368123

IUPACS-phenyl 2-iodoethanethioate
SMILESO=C(CI)Sc1ccccc1
InChIInChI=1S/C8H7IOS/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYSEIRMTWYIYLOW-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.74
Rot. Bonds2

About S-phenyl 2-iodoethanethioate

S-phenyl 2-iodoethanethioate (PubChem CID 71368123) has the molecular formula C8H7IOS and a molecular weight of 278.11 g/mol. Its IUPAC name is S-phenyl 2-iodoethanethioate.

Molecular Properties

Compound NameS-phenyl 2-iodoethanethioate
PubChem CID71368123
Molecular FormulaC8H7IOS
Molecular Weight278.11 g/mol
Exact Mass277.93
IUPAC NameS-phenyl 2-iodoethanethioate
SMILESO=C(CI)Sc1ccccc1
InChIInChI=1S/C8H7IOS/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyYSEIRMTWYIYLOW-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.74
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

1-S,8-S-diphenyl octanebis(thioate)
CID 587568
S-phenyl 2-(2-chlorophenyl)ethanethioate
CID 135084649
S-phenyl pent-4-enethioate
CID 132539116
(2-oxo-2-phenylsulfanylethyl) benzoate
CID 86227789
S-phenyl 2-(4-fluorophenyl)ethanethioate
CID 135072642
S-phenyl 2-[(2-aminoacetyl)amino]ethanethioate
CID 162410967
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate
CID 11758882
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
methylsulfinylmethane;S-phenyl 2-acetamidoethanethioate
CID 174894322

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-iodoethanethioate?
The IUPAC name of S-phenyl 2-iodoethanethioate (CID 71368123) is S-phenyl 2-iodoethanethioate.
What is the SMILES notation for S-phenyl 2-iodoethanethioate?
The canonical SMILES for S-phenyl 2-iodoethanethioate is O=C(CI)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-iodoethanethioate?
The InChIKey is YSEIRMTWYIYLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IOS/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of S-phenyl 2-iodoethanethioate?
S-phenyl 2-iodoethanethioate has a molecular weight of 278.11 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-iodoethanethioate is sourced from PubChem (CID 71368123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).