(3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate

C8H11IO4S — CID 90179372

IUPAC(3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate
SMILESC=C(I)C(=O)OCC(S)COC(C)=O
InChIInChI=1S/C8H11IO4S/c1-5(9)8(11)13-4-7(14)3-12-6(2)10/h7,14H,1,3-4H2,2H3
InChIKeyRVZKTTYMSPJYIG-UHFFFAOYSA-N
MW330.14 g/mol
LogP1.34
Rot. Bonds5

About (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate

(3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate (PubChem CID 90179372) has the molecular formula C8H11IO4S and a molecular weight of 330.14 g/mol. Its IUPAC name is (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate.

Molecular Properties

Compound Name(3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate
PubChem CID90179372
Molecular FormulaC8H11IO4S
Molecular Weight330.14 g/mol
Exact Mass329.94
IUPAC Name(3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate
SMILESC=C(I)C(=O)OCC(S)COC(C)=O
InChIInChI=1S/C8H11IO4S/c1-5(9)8(11)13-4-7(14)3-12-6(2)10/h7,14H,1,3-4H2,2H3
InChIKeyRVZKTTYMSPJYIG-UHFFFAOYSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate 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

2,3-bis(sulfanyl)propyl 2-methylprop-2-enoate
CID 54337333
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate
CID 131979241
dichloromethane;2-methylpropyl acetate
CID 174845885
2-methylpropyl acetate;hydrate
CID 86585368
[2-(acetyloxymethyl)-4-chloropent-4-enyl] acetate
CID 138970398
methyl 3-acetyloxy-2-iodopropanoate
CID 86690416
5-methoxypentyl 2-iodoprop-2-enoate
CID 118370027
2-cyanopropyl acetate
CID 86172500
(3-acetyloxy-2-formyloxypropyl) acetate
CID 23568328
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
2-chloropropyl acetate
CID 527885

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate?
The IUPAC name of (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate (CID 90179372) is (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate.
What is the SMILES notation for (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate?
The canonical SMILES for (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate is C=C(I)C(=O)OCC(S)COC(C)=O.
What is the InChIKey of (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate?
The InChIKey is RVZKTTYMSPJYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IO4S/c1-5(9)8(11)13-4-7(14)3-12-6(2)10/h7,14H,1,3-4H2,2H3.
What are the key properties of (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate?
(3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate has a molecular weight of 330.14 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-sulfanylpropyl) 2-iodoprop-2-enoate is sourced from PubChem (CID 90179372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).