3-(4-iodophenyl)propanethioic S-acid

C9H9IOS — CID 18003770

IUPAC3-(4-iodophenyl)propanethioic S-acid
SMILESO=C(S)CCc1ccc(I)cc1
InChIInChI=1S/C9H9IOS/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKeyKWSLBFZQQBSEGJ-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.68
Rot. Bonds3

About 3-(4-iodophenyl)propanethioic S-acid

3-(4-iodophenyl)propanethioic S-acid (PubChem CID 18003770) has the molecular formula C9H9IOS and a molecular weight of 292.14 g/mol. Its IUPAC name is 3-(4-iodophenyl)propanethioic S-acid.

Molecular Properties

Compound Name3-(4-iodophenyl)propanethioic S-acid
PubChem CID18003770
Molecular FormulaC9H9IOS
Molecular Weight292.14 g/mol
Exact Mass291.94
IUPAC Name3-(4-iodophenyl)propanethioic S-acid
SMILESO=C(S)CCc1ccc(I)cc1
InChIInChI=1S/C9H9IOS/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKeyKWSLBFZQQBSEGJ-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
CID 117047036
4-(4-iodophenyl)but-1-en-2-ol
CID 129142686
4-(4-iodophenyl)butanoic acid
CID 4645427
1-(3-fluorobut-3-enyl)-4-iodobenzene
CID 134402164
4-(4-iodophenyl)butanoate
CID 41097881
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
1-(4-iodophenyl)-6,6-dimethylheptan-4-one
CID 164972566
1-(4-iodophenyl)-3-phenylpropan-1-one
CID 43160297
3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol
CID 159424009
4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
6-(4-methylphenyl)hexanethioic S-acid
CID 177221439

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)propanethioic S-acid?
The IUPAC name of 3-(4-iodophenyl)propanethioic S-acid (CID 18003770) is 3-(4-iodophenyl)propanethioic S-acid.
What is the SMILES notation for 3-(4-iodophenyl)propanethioic S-acid?
The canonical SMILES for 3-(4-iodophenyl)propanethioic S-acid is O=C(S)CCc1ccc(I)cc1.
What is the InChIKey of 3-(4-iodophenyl)propanethioic S-acid?
The InChIKey is KWSLBFZQQBSEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IOS/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12).
What are the key properties of 3-(4-iodophenyl)propanethioic S-acid?
3-(4-iodophenyl)propanethioic S-acid has a molecular weight of 292.14 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)propanethioic S-acid is sourced from PubChem (CID 18003770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).