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

C9H16N2O2S — CID 80619201

IUPAC[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol
SMILESCC(C)CCCOc1nnc(CO)s1
InChIInChI=1S/C9H16N2O2S/c1-7(2)4-3-5-13-9-11-10-8(6-12)14-9/h7,12H,3-6H2,1-2H3
InChIKeyPEXMMAZMKDNHTD-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.85
Rot. Bonds6

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

[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol (PubChem CID 80619201) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol
PubChem CID80619201
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol
SMILESCC(C)CCCOc1nnc(CO)s1
InChIInChI=1S/C9H16N2O2S/c1-7(2)4-3-5-13-9-11-10-8(6-12)14-9/h7,12H,3-6H2,1-2H3
InChIKeyPEXMMAZMKDNHTD-UHFFFAOYSA-N
XLogP1.85
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol?
The IUPAC name of [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol (CID 80619201) is [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol.
What is the SMILES notation for [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol?
The canonical SMILES for [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol is CC(C)CCCOc1nnc(CO)s1.
What is the InChIKey of [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol?
The InChIKey is PEXMMAZMKDNHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(2)4-3-5-13-9-11-10-8(6-12)14-9/h7,12H,3-6H2,1-2H3.
What are the key properties of [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol?
[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol has a molecular weight of 216.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanol is sourced from PubChem (CID 80619201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).