3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole

C13H17N3OS — CID 139738609

IUPAC3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole
SMILESCCCCC=COC1(c2cccnc2)C=NSN1
InChIInChI=1S/C13H17N3OS/c1-2-3-4-5-9-17-13(11-15-18-16-13)12-7-6-8-14-10-12/h5-11,16H,2-4H2,1H3
InChIKeyQKTAHVBKSYBBEJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.19
Rot. Bonds6

About 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole

3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole (PubChem CID 139738609) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole
PubChem CID139738609
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole
SMILESCCCCC=COC1(c2cccnc2)C=NSN1
InChIInChI=1S/C13H17N3OS/c1-2-3-4-5-9-17-13(11-15-18-16-13)12-7-6-8-14-10-12/h5-11,16H,2-4H2,1H3
InChIKeyQKTAHVBKSYBBEJ-UHFFFAOYSA-N
XLogP3.19
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-oct-1-enylpyridine
CID 67243858
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
2-[2-(dimethylamino)ethyl]-5-nonyl-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 19831115
CID 87847781
CID 87847781
pyridin-3-ylmethyl (3Z,9Z,12Z)-octadeca-3,9,12-trienoate
CID 91700064
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
3-octa-1,2-dienylpyridine
CID 176725805
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
3-bromo-4-[(E)-hex-1-enyl]pyridine
CID 58522024
3-octadecoxypyridine
CID 175800212

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole?
The IUPAC name of 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole (CID 139738609) is 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole.
What is the SMILES notation for 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole?
The canonical SMILES for 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole is CCCCC=COC1(c2cccnc2)C=NSN1.
What is the InChIKey of 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole?
The InChIKey is QKTAHVBKSYBBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-3-4-5-9-17-13(11-15-18-16-13)12-7-6-8-14-10-12/h5-11,16H,2-4H2,1H3.
What are the key properties of 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole?
3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole has a molecular weight of 263.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-enoxy-3-pyridin-3-yl-2H-1,2,5-thiadiazole is sourced from PubChem (CID 139738609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).