1-iodo-1,3,3-trimethylthiolane

C7H15IS — CID 134994112

IUPAC1-iodo-1,3,3-trimethylthiolane
SMILESCC1(C)CCS(C)(I)C1
InChIInChI=1S/C7H15IS/c1-7(2)4-5-9(3,8)6-7/h4-6H2,1-3H3
InChIKeyBEEUKSIJNSPSLV-UHFFFAOYSA-N
MW258.17 g/mol
LogP3.20
Rot. Bonds

About 1-iodo-1,3,3-trimethylthiolane

1-iodo-1,3,3-trimethylthiolane (PubChem CID 134994112) has the molecular formula C7H15IS and a molecular weight of 258.17 g/mol. Its IUPAC name is 1-iodo-1,3,3-trimethylthiolane.

Molecular Properties

Compound Name1-iodo-1,3,3-trimethylthiolane
PubChem CID134994112
Molecular FormulaC7H15IS
Molecular Weight258.17 g/mol
Exact Mass257.99
IUPAC Name1-iodo-1,3,3-trimethylthiolane
SMILESCC1(C)CCS(C)(I)C1
InChIInChI=1S/C7H15IS/c1-7(2)4-5-9(3,8)6-7/h4-6H2,1-3H3
InChIKeyBEEUKSIJNSPSLV-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.17
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-1,3,3-trimethylthiolane?
The IUPAC name of 1-iodo-1,3,3-trimethylthiolane (CID 134994112) is 1-iodo-1,3,3-trimethylthiolane.
What is the SMILES notation for 1-iodo-1,3,3-trimethylthiolane?
The canonical SMILES for 1-iodo-1,3,3-trimethylthiolane is CC1(C)CCS(C)(I)C1.
What is the InChIKey of 1-iodo-1,3,3-trimethylthiolane?
The InChIKey is BEEUKSIJNSPSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15IS/c1-7(2)4-5-9(3,8)6-7/h4-6H2,1-3H3.
What are the key properties of 1-iodo-1,3,3-trimethylthiolane?
1-iodo-1,3,3-trimethylthiolane has a molecular weight of 258.17 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1,3,3-trimethylthiolane is sourced from PubChem (CID 134994112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).