(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid

C10H9IO2S — CID 175117847

IUPAC(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid
SMILESCSc1cc(/C=C/C(=O)O)ccc1I
InChIInChI=1S/C10H9IO2S/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeySTKOKJFSIAQANV-HWKANZROSA-N
MW320.15 g/mol
LogP3.11
Rot. Bonds3

About (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid

(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid (PubChem CID 175117847) has the molecular formula C10H9IO2S and a molecular weight of 320.15 g/mol. Its IUPAC name is (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid
PubChem CID175117847
Molecular FormulaC10H9IO2S
Molecular Weight320.15 g/mol
Exact Mass319.94
IUPAC Name(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid
SMILESCSc1cc(/C=C/C(=O)O)ccc1I
InChIInChI=1S/C10H9IO2S/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeySTKOKJFSIAQANV-HWKANZROSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide
CID 156700196
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 54163165
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid (CID 175117847) is (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid is CSc1cc(/C=C/C(=O)O)ccc1I.
What is the InChIKey of (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid?
The InChIKey is STKOKJFSIAQANV-HWKANZROSA-N. The full InChI is InChI=1S/C10H9IO2S/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid?
(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid has a molecular weight of 320.15 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 175117847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).