S-(4-iodophenyl) ethanethioate

C8H7IOS — CID 11033177

IUPACS-(4-iodophenyl) ethanethioate
SMILESCC(=O)Sc1ccc(I)cc1
InChIInChI=1S/C8H7IOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyPHIUVUGKNBYJJH-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.93
Rot. Bonds1

About S-(4-iodophenyl) ethanethioate

S-(4-iodophenyl) ethanethioate (PubChem CID 11033177) has the molecular formula C8H7IOS and a molecular weight of 278.11 g/mol. Its IUPAC name is S-(4-iodophenyl) ethanethioate.

Molecular Properties

Compound NameS-(4-iodophenyl) ethanethioate
PubChem CID11033177
Molecular FormulaC8H7IOS
Molecular Weight278.11 g/mol
Exact Mass277.93
IUPAC NameS-(4-iodophenyl) ethanethioate
SMILESCC(=O)Sc1ccc(I)cc1
InChIInChI=1S/C8H7IOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyPHIUVUGKNBYJJH-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
S-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 59029892
S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate
CID 101155207
S-(7-acetylsulfanyl-9,10-dioxophenanthren-2-yl) ethanethioate
CID 101344095
ethane;1-(4-iodophenyl)ethanone
CID 159760217
CID 10951857
CID 10951857
buta-1,2-dien-1-one;ethene;1-ethynyl-4-fluorobenzene;S-[4-[2-(4-fluorophenyl)ethynyl]phenyl] ethanethioate;S-(4-iodophenyl) ethanethioate
CID 160820709
1,4-bis[(4-iodophenyl)sulfanyl]benzene
CID 102405852
S-[4-(4-ethylphenyl)sulfonylphenyl] ethanethioate
CID 57162959
iodobenzene;propan-2-one
CID 159413459
N-(4-iodophenyl)acetamide
CID 12147
S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
CID 102204329

Frequently Asked Questions

What is the IUPAC name of S-(4-iodophenyl) ethanethioate?
The IUPAC name of S-(4-iodophenyl) ethanethioate (CID 11033177) is S-(4-iodophenyl) ethanethioate.
What is the SMILES notation for S-(4-iodophenyl) ethanethioate?
The canonical SMILES for S-(4-iodophenyl) ethanethioate is CC(=O)Sc1ccc(I)cc1.
What is the InChIKey of S-(4-iodophenyl) ethanethioate?
The InChIKey is PHIUVUGKNBYJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3.
What are the key properties of S-(4-iodophenyl) ethanethioate?
S-(4-iodophenyl) ethanethioate has a molecular weight of 278.11 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-iodophenyl) ethanethioate is sourced from PubChem (CID 11033177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).