[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol

C13H16N2OS2 — CID 113371939

IUPAC[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol
SMILESCC(C)(C)c1nsc(Sc2ccc(CO)cc2)n1
InChIInChI=1S/C13H16N2OS2/c1-13(2,3)11-14-12(18-15-11)17-10-6-4-9(8-16)5-7-10/h4-7,16H,8H2,1-3H3
InChIKeyWEWBAOXNTIPMNN-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.48
Rot. Bonds3

About [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol

[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol (PubChem CID 113371939) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol
PubChem CID113371939
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol
SMILESCC(C)(C)c1nsc(Sc2ccc(CO)cc2)n1
InChIInChI=1S/C13H16N2OS2/c1-13(2,3)11-14-12(18-15-11)17-10-6-4-9(8-16)5-7-10/h4-7,16H,8H2,1-3H3
InChIKeyWEWBAOXNTIPMNN-UHFFFAOYSA-N
XLogP3.48
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol?
The IUPAC name of [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol (CID 113371939) is [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol.
What is the SMILES notation for [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol?
The canonical SMILES for [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol is CC(C)(C)c1nsc(Sc2ccc(CO)cc2)n1.
What is the InChIKey of [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol?
The InChIKey is WEWBAOXNTIPMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-13(2,3)11-14-12(18-15-11)17-10-6-4-9(8-16)5-7-10/h4-7,16H,8H2,1-3H3.
What are the key properties of [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol?
[4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol has a molecular weight of 280.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methanol is sourced from PubChem (CID 113371939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).