[5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol

C13H15ClN2O2S — CID 80619341

IUPAC[5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1nnc(CO)s1
InChIInChI=1S/C13H15ClN2O2S/c1-7(2)9-5-11(8(3)4-10(9)14)18-13-16-15-12(6-17)19-13/h4-5,7,17H,6H2,1-3H3
InChIKeyBRICSFLULKGJCS-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.91
Rot. Bonds4

About [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol

[5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol (PubChem CID 80619341) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol
PubChem CID80619341
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name[5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1nnc(CO)s1
InChIInChI=1S/C13H15ClN2O2S/c1-7(2)9-5-11(8(3)4-10(9)14)18-13-16-15-12(6-17)19-13/h4-5,7,17H,6H2,1-3H3
InChIKeyBRICSFLULKGJCS-UHFFFAOYSA-N
XLogP3.91
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol?
The IUPAC name of [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol (CID 80619341) is [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol.
What is the SMILES notation for [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol?
The canonical SMILES for [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol is Cc1cc(Cl)c(C(C)C)cc1Oc1nnc(CO)s1.
What is the InChIKey of [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol?
The InChIKey is BRICSFLULKGJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-7(2)9-5-11(8(3)4-10(9)14)18-13-16-15-12(6-17)19-13/h4-5,7,17H,6H2,1-3H3.
What are the key properties of [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol?
[5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol has a molecular weight of 298.80 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,4-thiadiazol-2-yl]methanol is sourced from PubChem (CID 80619341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).