O-(iodomethyl) 2,2-dimethylpropanethioate

C6H11IOS — CID 139604943

IUPACO-(iodomethyl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=S)OCI
InChIInChI=1S/C6H11IOS/c1-6(2,3)5(9)8-4-7/h4H2,1-3H3
InChIKeyVWFJRPLQQXLGJV-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.77
Rot. Bonds1

About O-(iodomethyl) 2,2-dimethylpropanethioate

O-(iodomethyl) 2,2-dimethylpropanethioate (PubChem CID 139604943) has the molecular formula C6H11IOS and a molecular weight of 258.12 g/mol. Its IUPAC name is O-(iodomethyl) 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameO-(iodomethyl) 2,2-dimethylpropanethioate
PubChem CID139604943
Molecular FormulaC6H11IOS
Molecular Weight258.12 g/mol
Exact Mass257.96
IUPAC NameO-(iodomethyl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=S)OCI
InChIInChI=1S/C6H11IOS/c1-6(2,3)5(9)8-4-7/h4H2,1-3H3
InChIKeyVWFJRPLQQXLGJV-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(iodomethyl) 2,2-dimethylpropanethioate?
The IUPAC name of O-(iodomethyl) 2,2-dimethylpropanethioate (CID 139604943) is O-(iodomethyl) 2,2-dimethylpropanethioate.
What is the SMILES notation for O-(iodomethyl) 2,2-dimethylpropanethioate?
The canonical SMILES for O-(iodomethyl) 2,2-dimethylpropanethioate is CC(C)(C)C(=S)OCI.
What is the InChIKey of O-(iodomethyl) 2,2-dimethylpropanethioate?
The InChIKey is VWFJRPLQQXLGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IOS/c1-6(2,3)5(9)8-4-7/h4H2,1-3H3.
What are the key properties of O-(iodomethyl) 2,2-dimethylpropanethioate?
O-(iodomethyl) 2,2-dimethylpropanethioate has a molecular weight of 258.12 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(iodomethyl) 2,2-dimethylpropanethioate is sourced from PubChem (CID 139604943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).