S-(4-iodobutyl) ethanethioate

C6H11IOS — CID 90077373

IUPACS-(4-iodobutyl) ethanethioate
SMILESCC(=O)SCCCCI
InChIInChI=1S/C6H11IOS/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKeyPVMBCDRJZXPPJT-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.48
Rot. Bonds4

About S-(4-iodobutyl) ethanethioate

S-(4-iodobutyl) ethanethioate (PubChem CID 90077373) has the molecular formula C6H11IOS and a molecular weight of 258.12 g/mol. Its IUPAC name is S-(4-iodobutyl) ethanethioate.

Molecular Properties

Compound NameS-(4-iodobutyl) ethanethioate
PubChem CID90077373
Molecular FormulaC6H11IOS
Molecular Weight258.12 g/mol
Exact Mass257.96
IUPAC NameS-(4-iodobutyl) ethanethioate
SMILESCC(=O)SCCCCI
InChIInChI=1S/C6H11IOS/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKeyPVMBCDRJZXPPJT-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-iodobutyl) ethanethioate?
The IUPAC name of S-(4-iodobutyl) ethanethioate (CID 90077373) is S-(4-iodobutyl) ethanethioate.
What is the SMILES notation for S-(4-iodobutyl) ethanethioate?
The canonical SMILES for S-(4-iodobutyl) ethanethioate is CC(=O)SCCCCI.
What is the InChIKey of S-(4-iodobutyl) ethanethioate?
The InChIKey is PVMBCDRJZXPPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IOS/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3.
What are the key properties of S-(4-iodobutyl) ethanethioate?
S-(4-iodobutyl) ethanethioate has a molecular weight of 258.12 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-iodobutyl) ethanethioate is sourced from PubChem (CID 90077373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).