3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride

C12H18ClIN2S2 — CID 3038793

IUPAC3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride
SMILESCl.Ic1ccc(SCCCCN2CCSC2)nc1
InChIInChI=1S/C12H17IN2S2.ClH/c13-11-3-4-12(14-9-11)17-7-2-1-5-15-6-8-16-10-15;/h3-4,9H,1-2,5-8,10H2;1H
InChIKeyYCOBARWTFCFMKM-UHFFFAOYSA-N
MW416.78 g/mol
LogP3.99
Rot. Bonds6

About 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride

3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride (PubChem CID 3038793) has the molecular formula C12H18ClIN2S2 and a molecular weight of 416.78 g/mol. Its IUPAC name is 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride.

Molecular Properties

Compound Name3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride
PubChem CID3038793
Molecular FormulaC12H18ClIN2S2
Molecular Weight416.78 g/mol
Exact Mass415.96
IUPAC Name3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride
SMILESCl.Ic1ccc(SCCCCN2CCSC2)nc1
InChIInChI=1S/C12H17IN2S2.ClH/c13-11-3-4-12(14-9-11)17-7-2-1-5-15-6-8-16-10-15;/h3-4,9H,1-2,5-8,10H2;1H
InChIKeyYCOBARWTFCFMKM-UHFFFAOYSA-N
XLogP3.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 53.99
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-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride?
The IUPAC name of 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride (CID 3038793) is 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride.
What is the SMILES notation for 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride?
The canonical SMILES for 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride is Cl.Ic1ccc(SCCCCN2CCSC2)nc1.
What is the InChIKey of 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride?
The InChIKey is YCOBARWTFCFMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2S2.ClH/c13-11-3-4-12(14-9-11)17-7-2-1-5-15-6-8-16-10-15;/h3-4,9H,1-2,5-8,10H2;1H.
What are the key properties of 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride?
3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride has a molecular weight of 416.78 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-iodo-2-pyridinyl)sulfanyl]butyl]-1,3-thiazolidine;hydrochloride is sourced from PubChem (CID 3038793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).