[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol

C8H12N2O2S — CID 114470392

IUPAC[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol
SMILESC=C(C)CCOc1nnc(CO)s1
InChIInChI=1S/C8H12N2O2S/c1-6(2)3-4-12-8-10-9-7(5-11)13-8/h11H,1,3-5H2,2H3
InChIKeyBISCKVKPSBGEFJ-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.38
Rot. Bonds5

About [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol

[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol (PubChem CID 114470392) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol
PubChem CID114470392
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol
SMILESC=C(C)CCOc1nnc(CO)s1
InChIInChI=1S/C8H12N2O2S/c1-6(2)3-4-12-8-10-9-7(5-11)13-8/h11H,1,3-5H2,2H3
InChIKeyBISCKVKPSBGEFJ-UHFFFAOYSA-N
XLogP1.38
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 114470615
3-[[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]oxy]propan-1-ol
CID 80617874
[5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol
CID 80619347
4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde
CID 114470261
[5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol
CID 80619848
[5-(3,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methanol
CID 80619219
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766
N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624548
N-[[5-(2-methoxyethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623292
N-[[5-(2-cyclopropylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 106205491
N-[[5-(2-ethoxyethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624275

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol?
The IUPAC name of [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol (CID 114470392) is [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol.
What is the SMILES notation for [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol?
The canonical SMILES for [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol is C=C(C)CCOc1nnc(CO)s1.
What is the InChIKey of [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol?
The InChIKey is BISCKVKPSBGEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-6(2)3-4-12-8-10-9-7(5-11)13-8/h11H,1,3-5H2,2H3.
What are the key properties of [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol?
[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol has a molecular weight of 200.26 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol is sourced from PubChem (CID 114470392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).