4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane

C10H17IS — CID 130135798

IUPAC4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane
SMILESC=C(C)CC1(CI)CCSCC1
InChIInChI=1S/C10H17IS/c1-9(2)7-10(8-11)3-5-12-6-4-10/h1,3-8H2,2H3
InChIKeyWUXHHVVTOIPLHU-UHFFFAOYSA-N
MW296.22 g/mol
LogP3.90
Rot. Bonds3

About 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane

4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane (PubChem CID 130135798) has the molecular formula C10H17IS and a molecular weight of 296.22 g/mol. Its IUPAC name is 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane.

Molecular Properties

Compound Name4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane
PubChem CID130135798
Molecular FormulaC10H17IS
Molecular Weight296.22 g/mol
Exact Mass296.01
IUPAC Name4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane
SMILESC=C(C)CC1(CI)CCSCC1
InChIInChI=1S/C10H17IS/c1-9(2)7-10(8-11)3-5-12-6-4-10/h1,3-8H2,2H3
InChIKeyWUXHHVVTOIPLHU-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 53.90
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-(2-methylprop-2-enyl)thiane?
The IUPAC name of 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane (CID 130135798) is 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane.
What is the SMILES notation for 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane?
The canonical SMILES for 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane is C=C(C)CC1(CI)CCSCC1.
What is the InChIKey of 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane?
The InChIKey is WUXHHVVTOIPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IS/c1-9(2)7-10(8-11)3-5-12-6-4-10/h1,3-8H2,2H3.
What are the key properties of 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane?
4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane has a molecular weight of 296.22 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-4-(2-methylprop-2-enyl)thiane is sourced from PubChem (CID 130135798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).