4-(iodomethyl)-4-prop-2-enylthiane

C9H15IS — CID 130135751

IUPAC4-(iodomethyl)-4-prop-2-enylthiane
SMILESC=CCC1(CI)CCSCC1
InChIInChI=1S/C9H15IS/c1-2-3-9(8-10)4-6-11-7-5-9/h2H,1,3-8H2
InChIKeyWTHWUIQWGDIFOL-UHFFFAOYSA-N
MW282.19 g/mol
LogP3.51
Rot. Bonds3

About 4-(iodomethyl)-4-prop-2-enylthiane

4-(iodomethyl)-4-prop-2-enylthiane (PubChem CID 130135751) has the molecular formula C9H15IS and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-(iodomethyl)-4-prop-2-enylthiane.

Molecular Properties

Compound Name4-(iodomethyl)-4-prop-2-enylthiane
PubChem CID130135751
Molecular FormulaC9H15IS
Molecular Weight282.19 g/mol
Exact Mass281.99
IUPAC Name4-(iodomethyl)-4-prop-2-enylthiane
SMILESC=CCC1(CI)CCSCC1
InChIInChI=1S/C9H15IS/c1-2-3-9(8-10)4-6-11-7-5-9/h2H,1,3-8H2
InChIKeyWTHWUIQWGDIFOL-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-4-prop-2-enylthiane?
The IUPAC name of 4-(iodomethyl)-4-prop-2-enylthiane (CID 130135751) is 4-(iodomethyl)-4-prop-2-enylthiane.
What is the SMILES notation for 4-(iodomethyl)-4-prop-2-enylthiane?
The canonical SMILES for 4-(iodomethyl)-4-prop-2-enylthiane is C=CCC1(CI)CCSCC1.
What is the InChIKey of 4-(iodomethyl)-4-prop-2-enylthiane?
The InChIKey is WTHWUIQWGDIFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IS/c1-2-3-9(8-10)4-6-11-7-5-9/h2H,1,3-8H2.
What are the key properties of 4-(iodomethyl)-4-prop-2-enylthiane?
4-(iodomethyl)-4-prop-2-enylthiane has a molecular weight of 282.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-4-prop-2-enylthiane is sourced from PubChem (CID 130135751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).