S-pentyl 2-iodoethanethioate

C7H13IOS — CID 174877237

IUPACS-pentyl 2-iodoethanethioate
SMILESCCCCCSC(=O)CI
InChIInChI=1S/C7H13IOS/c1-2-3-4-5-10-7(9)6-8/h2-6H2,1H3
InChIKeyZGRIBEWLNBVEBO-UHFFFAOYSA-N
MW272.15 g/mol
LogP2.87
Rot. Bonds5

About S-pentyl 2-iodoethanethioate

S-pentyl 2-iodoethanethioate (PubChem CID 174877237) has the molecular formula C7H13IOS and a molecular weight of 272.15 g/mol. Its IUPAC name is S-pentyl 2-iodoethanethioate.

Molecular Properties

Compound NameS-pentyl 2-iodoethanethioate
PubChem CID174877237
Molecular FormulaC7H13IOS
Molecular Weight272.15 g/mol
Exact Mass271.97
IUPAC NameS-pentyl 2-iodoethanethioate
SMILESCCCCCSC(=O)CI
InChIInChI=1S/C7H13IOS/c1-2-3-4-5-10-7(9)6-8/h2-6H2,1H3
InChIKeyZGRIBEWLNBVEBO-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 52.87
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-pentyl 2-iodoethanethioate?
The IUPAC name of S-pentyl 2-iodoethanethioate (CID 174877237) is S-pentyl 2-iodoethanethioate.
What is the SMILES notation for S-pentyl 2-iodoethanethioate?
The canonical SMILES for S-pentyl 2-iodoethanethioate is CCCCCSC(=O)CI.
What is the InChIKey of S-pentyl 2-iodoethanethioate?
The InChIKey is ZGRIBEWLNBVEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IOS/c1-2-3-4-5-10-7(9)6-8/h2-6H2,1H3.
What are the key properties of S-pentyl 2-iodoethanethioate?
S-pentyl 2-iodoethanethioate has a molecular weight of 272.15 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-pentyl 2-iodoethanethioate is sourced from PubChem (CID 174877237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).