3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride

C14H22ClIN2S2 — CID 3038809

IUPAC3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride
SMILESCl.Ic1ccc(SCCCCCCN2CCSC2)nc1
InChIInChI=1S/C14H21IN2S2.ClH/c15-13-5-6-14(16-11-13)19-9-4-2-1-3-7-17-8-10-18-12-17;/h5-6,11H,1-4,7-10,12H2;1H
InChIKeyIRBYNKOJMGCYPA-UHFFFAOYSA-N
MW444.84 g/mol
LogP4.77
Rot. Bonds8

About 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride

3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride (PubChem CID 3038809) has the molecular formula C14H22ClIN2S2 and a molecular weight of 444.84 g/mol. Its IUPAC name is 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride.

Molecular Properties

Compound Name3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride
PubChem CID3038809
Molecular FormulaC14H22ClIN2S2
Molecular Weight444.84 g/mol
Exact Mass444.00
IUPAC Name3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride
SMILESCl.Ic1ccc(SCCCCCCN2CCSC2)nc1
InChIInChI=1S/C14H21IN2S2.ClH/c15-13-5-6-14(16-11-13)19-9-4-2-1-3-7-17-8-10-18-12-17;/h5-6,11H,1-4,7-10,12H2;1H
InChIKeyIRBYNKOJMGCYPA-UHFFFAOYSA-N
XLogP4.77
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride?
The IUPAC name of 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride (CID 3038809) is 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride.
What is the SMILES notation for 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride?
The canonical SMILES for 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride is Cl.Ic1ccc(SCCCCCCN2CCSC2)nc1.
What is the InChIKey of 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride?
The InChIKey is IRBYNKOJMGCYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2S2.ClH/c15-13-5-6-14(16-11-13)19-9-4-2-1-3-7-17-8-10-18-12-17;/h5-6,11H,1-4,7-10,12H2;1H.
What are the key properties of 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride?
3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride has a molecular weight of 444.84 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(5-iodo-2-pyridinyl)sulfanyl]hexyl]-1,3-thiazolidine;hydrochloride is sourced from PubChem (CID 3038809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).