3-heptyl-2-iodo-2-methyl-1,3-thiazole

C11H20INS — CID 174345159

IUPAC3-heptyl-2-iodo-2-methyl-1,3-thiazole
SMILESCCCCCCCN1C=CSC1(C)I
InChIInChI=1S/C11H20INS/c1-3-4-5-6-7-8-13-9-10-14-11(13,2)12/h9-10H,3-8H2,1-2H3
InChIKeyUYDLHIBWWBCHQQ-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.59
Rot. Bonds6

About 3-heptyl-2-iodo-2-methyl-1,3-thiazole

3-heptyl-2-iodo-2-methyl-1,3-thiazole (PubChem CID 174345159) has the molecular formula C11H20INS and a molecular weight of 325.26 g/mol. Its IUPAC name is 3-heptyl-2-iodo-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name3-heptyl-2-iodo-2-methyl-1,3-thiazole
PubChem CID174345159
Molecular FormulaC11H20INS
Molecular Weight325.26 g/mol
Exact Mass325.04
IUPAC Name3-heptyl-2-iodo-2-methyl-1,3-thiazole
SMILESCCCCCCCN1C=CSC1(C)I
InChIInChI=1S/C11H20INS/c1-3-4-5-6-7-8-13-9-10-14-11(13,2)12/h9-10H,3-8H2,1-2H3
InChIKeyUYDLHIBWWBCHQQ-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.59
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': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-hexadecyl-2H-1,3-thiazole
CID 57301899
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1-hexylazepine
CID 174889466
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514
2-chloro-3-hexadecyl-2H-1,3-thiazole
CID 175468738

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-2-iodo-2-methyl-1,3-thiazole?
The IUPAC name of 3-heptyl-2-iodo-2-methyl-1,3-thiazole (CID 174345159) is 3-heptyl-2-iodo-2-methyl-1,3-thiazole.
What is the SMILES notation for 3-heptyl-2-iodo-2-methyl-1,3-thiazole?
The canonical SMILES for 3-heptyl-2-iodo-2-methyl-1,3-thiazole is CCCCCCCN1C=CSC1(C)I.
What is the InChIKey of 3-heptyl-2-iodo-2-methyl-1,3-thiazole?
The InChIKey is UYDLHIBWWBCHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20INS/c1-3-4-5-6-7-8-13-9-10-14-11(13,2)12/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-heptyl-2-iodo-2-methyl-1,3-thiazole?
3-heptyl-2-iodo-2-methyl-1,3-thiazole has a molecular weight of 325.26 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2-iodo-2-methyl-1,3-thiazole is sourced from PubChem (CID 174345159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).