2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole

C7H9IN2S2 — CID 80596236

IUPAC2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole
SMILESIc1nnc(C2CCCCS2)s1
InChIInChI=1S/C7H9IN2S2/c8-7-10-9-6(12-7)5-3-1-2-4-11-5/h5H,1-4H2
InChIKeyUTKGCNQJNKMLFG-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.10
Rot. Bonds1

About 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole

2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole (PubChem CID 80596236) has the molecular formula C7H9IN2S2 and a molecular weight of 312.20 g/mol. Its IUPAC name is 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole
PubChem CID80596236
Molecular FormulaC7H9IN2S2
Molecular Weight312.20 g/mol
Exact Mass311.93
IUPAC Name2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole
SMILESIc1nnc(C2CCCCS2)s1
InChIInChI=1S/C7H9IN2S2/c8-7-10-9-6(12-7)5-3-1-2-4-11-5/h5H,1-4H2
InChIKeyUTKGCNQJNKMLFG-UHFFFAOYSA-N
XLogP3.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(thian-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80596034
N-methyl-2-[5-(thian-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80595699
2-(5-iodo-1,3,4-thiadiazol-2-yl)thiane 1,1-dioxide
CID 104522217
4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole
CID 80639079
2-(2-adamantyl)-5-iodo-1,3,4-thiadiazole
CID 81096255
3-chloro-5-(thian-2-yl)-1,2,4-oxadiazole
CID 112572106
1-[5-(thian-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 80595566
4-chloro-5-iodo-2-(thian-2-yl)pyrimidine
CID 80623104
4-methyl-2-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 80620012
4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621561
N-methyl-1-[2-(thian-2-yl)-1,3-thiazol-5-yl]propan-2-amine
CID 115090699
N-[[4-tert-butyl-2-(thian-2-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 114363196

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole (CID 80596236) is 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole is Ic1nnc(C2CCCCS2)s1.
What is the InChIKey of 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole?
The InChIKey is UTKGCNQJNKMLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2S2/c8-7-10-9-6(12-7)5-3-1-2-4-11-5/h5H,1-4H2.
What are the key properties of 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole?
2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole has a molecular weight of 312.20 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(thian-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 80596236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).