(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol

C11H20N2O2S — CID 80619346

IUPAC(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol
SMILESCCCCCCC(C)Oc1nnc(CO)s1
InChIInChI=1S/C11H20N2O2S/c1-3-4-5-6-7-9(2)15-11-13-12-10(8-14)16-11/h9,14H,3-8H2,1-2H3
InChIKeyDEUYATAOWVLHKY-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.77
Rot. Bonds8

About (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol

(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol (PubChem CID 80619346) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol.

Molecular Properties

Compound Name(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol
PubChem CID80619346
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol
SMILESCCCCCCC(C)Oc1nnc(CO)s1
InChIInChI=1S/C11H20N2O2S/c1-3-4-5-6-7-9(2)15-11-13-12-10(8-14)16-11/h9,14H,3-8H2,1-2H3
InChIKeyDEUYATAOWVLHKY-UHFFFAOYSA-N
XLogP2.77
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol?
The IUPAC name of (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol (CID 80619346) is (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol.
What is the SMILES notation for (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol?
The canonical SMILES for (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol is CCCCCCC(C)Oc1nnc(CO)s1.
What is the InChIKey of (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol?
The InChIKey is DEUYATAOWVLHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-4-5-6-7-9(2)15-11-13-12-10(8-14)16-11/h9,14H,3-8H2,1-2H3.
What are the key properties of (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol?
(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol has a molecular weight of 244.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methanol is sourced from PubChem (CID 80619346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).